Crystallography Open Database

Information card for entry 2022130

2022129 << 2022130 >> 2022131

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Structure parameters

Common name	3,5,7-Trinitro-1-azaadamantane
Chemical name	2,5,7-Trinitro-1-azatricyclo[3.3.1.13.7]decane
Formula	C9 H12 N4 O6
Calculated formula	C9 H12 N4 O6
Title of publication	Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric NO~2~(lone pair)···NO~2~(π-hole) supramolecular bonding
Authors of publication	Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Krautscheid, Harald
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	6
a	12.7917 ± 0.0014 Å
b	12.7917 ± 0.0014 Å
c	5.8996 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	836.01 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	143
Hermann-Mauguin space group symbol	P 3
Hall space group symbol	P 3
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252312 (current)	2020-05-23	cif/ hkl/ Adding structures of 2022130 via cif-deposit CGI script.	2022130.cif 2022130.hkl