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 -