TY - JOUR
T1 - 10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo-[5.5.0. 05,9.03,11]dodecane acetone solvate
AU - Chen, Huaxiong
AU - Li, Lijie
AU - Liu, Sufen
AU - Chen, Shusen
AU - Jin, Shaohua
PY - 2010
Y1 - 2010
N2 - The title compound, C7H7N11O11· C3H6O, consisting of one molecule of 10-formyl-2,4,6,8,12- penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.05,9.0 3,11]dodecane (penta-nitro-mono-form-yl-hexa-aza-isowurtzitane, PNMFIW) and one acetone solvent molecule, is a member of the caged hexa-azaisowurtzitane family. PNMFIW has a cage structure which is constructed from one six-membered and two five-membered rings which are linked by a C - C bond, thus creating two seven-membered rings. In the PNMFIW molecule, one formyl group is bonded to the N heteroatom of the six-membered cycle, and five nitro groups are appended to other five N heteroatom of the caged structure. The acetone solvent molecule is arranged beside a five-membered plane of PNMFIW with an O atom and an H atom close (with respect to the sum of the van der Waals radii) to the neighbouring nitro O atom [O⋯O = 2.957 (3) and 2.852 (3) Å; O⋯ H = 2.692 (2), 2.526 (3) and 2.432 (3) Å].
AB - The title compound, C7H7N11O11· C3H6O, consisting of one molecule of 10-formyl-2,4,6,8,12- penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.05,9.0 3,11]dodecane (penta-nitro-mono-form-yl-hexa-aza-isowurtzitane, PNMFIW) and one acetone solvent molecule, is a member of the caged hexa-azaisowurtzitane family. PNMFIW has a cage structure which is constructed from one six-membered and two five-membered rings which are linked by a C - C bond, thus creating two seven-membered rings. In the PNMFIW molecule, one formyl group is bonded to the N heteroatom of the six-membered cycle, and five nitro groups are appended to other five N heteroatom of the caged structure. The acetone solvent molecule is arranged beside a five-membered plane of PNMFIW with an O atom and an H atom close (with respect to the sum of the van der Waals radii) to the neighbouring nitro O atom [O⋯O = 2.957 (3) and 2.852 (3) Å; O⋯ H = 2.692 (2), 2.526 (3) and 2.432 (3) Å].
KW - Data-to-parameter ratio = 7.5
KW - Mean σ(C-C) = 0.004 Å
KW - R factor = 0.035
KW - Single-crystal X-ray study
KW - T = 93 K
KW - WR factor = 0.066
UR - http://www.scopus.com/inward/record.url?scp=76749163843&partnerID=8YFLogxK
U2 - 10.1107/S1600536810002813
DO - 10.1107/S1600536810002813
M3 - Article
AN - SCOPUS:76749163843
SN - 1600-5368
VL - 66
SP - o452
JO - Acta Crystallographica Section E: Structure Reports Online
JF - Acta Crystallographica Section E: Structure Reports Online
IS - 2
ER -