4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 05,9.03,11]dodecane

Huaxiong Chen; Rui Shi; Shusen Chen; Shaohua Jin; Lijie Li; Yanshan Shi

doi:10.1107/S1600536809055676

4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 0^5,9.0^3,11]dodecane

Huaxiong Chen, Rui Shi, Shusen Chen, Shaohua Jin^*, Lijie Li, Yanshan Shi

^*Corresponding author for this work

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The title compound TNDFIW, C₈H₈N₁₀O ₁₀, is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C - C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m^-3.

Original language	English
Pages (from-to)	o338
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	66
Issue number	2
DOIs	https://doi.org/10.1107/S1600536809055676
Publication status	Published - 2010

Keywords

Data-to-parameter ratio = 7.3
Mean σ(C-C) = 0.004 Å
R factor = 0.041
Single-crystal X-ray study
T = 93 K
WR factor = 0.094

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Chen, H., Shi, R., Chen, S., Jin, S., Li, L., & Shi, Y. (2010). 4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 0^5,9.0^3,11]dodecane. Acta Crystallographica Section E: Structure Reports Online, 66(2), o338. https://doi.org/10.1107/S1600536809055676

@article{2b66cd6bfda94efcad2cb7c8634f8d02,

title = "4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 05,9.03,11]dodecane",

abstract = "The title compound TNDFIW, C8H8N10O 10, is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C - C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) {\AA}; O⋯N = 2.746 (2) and 2.895 (2) {\AA}] The calculated density of TNDFIW is 1.891 Mg m-3.",

keywords = "Data-to-parameter ratio = 7.3, Mean σ(C-C) = 0.004 {\AA}, R factor = 0.041, Single-crystal X-ray study, T = 93 K, WR factor = 0.094",

author = "Huaxiong Chen and Rui Shi and Shusen Chen and Shaohua Jin and Lijie Li and Yanshan Shi",

year = "2010",

doi = "10.1107/S1600536809055676",

language = "English",

volume = "66",

pages = "o338",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

publisher = "International Union of Crystallography",

number = "2",

}

TY - JOUR

T1 - 4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 05,9.03,11]dodecane

AU - Chen, Huaxiong

AU - Shi, Rui

AU - Chen, Shusen

AU - Jin, Shaohua

AU - Li, Lijie

AU - Shi, Yanshan

PY - 2010

Y1 - 2010

N2 - The title compound TNDFIW, C8H8N10O 10, is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C - C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m-3.

AB - The title compound TNDFIW, C8H8N10O 10, is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C - C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m-3.

KW - Data-to-parameter ratio = 7.3

KW - Mean σ(C-C) = 0.004 Å

KW - R factor = 0.041

KW - Single-crystal X-ray study

KW - T = 93 K

KW - WR factor = 0.094

UR - http://www.scopus.com/inward/record.url?scp=76749159361&partnerID=8YFLogxK

U2 - 10.1107/S1600536809055676

DO - 10.1107/S1600536809055676

M3 - Article

AN - SCOPUS:76749159361

SN - 1600-5368

VL - 66

SP - o338

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 2

ER -

4,10-Diformyl-2,6,8,12-tetranitro-2,4,6,8,10,12-hexa-azatetracyclo-[5.5.0. 0^5,9.0^3,11]dodecane

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