Crystallography Open Database

Information card for entry 2012530

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Structure parameters

Common name	cis-4-tert-Butylcyclohexyl Picrate
Chemical name	cis-2-(4-tert-butylcyclohexyloxy)-1,3,5-trinitrobenzene
Formula	C16 H21 N3 O7
Calculated formula	C16 H21 N3 O7
SMILES	O([C@H]1CC[C@H](CC1)C(C)(C)C)c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
Title of publication	<i>cis</i>- and <i>trans</i>-2-(4-<i>tert</i>-Butylcyclohexyloxy)-1,3,5-trinitrobenzene
Authors of publication	Spiniello, Marisa; White, Jonathan M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o94 - o96
a	15.257 ± 0.003 Å
b	8.954 ± 0.002 Å
c	13.623 ± 0.002 Å
α	90°
β	102.71 ± 0.02°
γ	90°
Cell volume	1815.5 ± 0.6 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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