Crystallography Open Database

Information card for entry 4106646

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Structure parameters

Formula	C12 H24 B3 N3
Calculated formula	C12 H24 B3 N3
Title of publication	1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity
Authors of publication	Wei Luo; Lev N. Zakharov; Shih-Yuan Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13006 - 13009
a	10.2172 ± 0.0015 Å
b	17.694 ± 0.003 Å
c	15.24 ± 0.002 Å
α	90°
β	94.914 ± 0.003°
γ	90°
Cell volume	2745 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106646.cif
178812	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106646.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106646.cif
53448	2012-04-19	cif/ Adding structures of 4106646 via cif-deposit CGI script.	4106646.cif