Crystallography Open Database

Information card for entry 4106645

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Structure parameters

Formula	C4 H12 B N
Calculated formula	C4 H12 B N
SMILES	[NH2]1[BH2]CCCC1
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	5.3364 ± 0.0004 Å
b	5.5873 ± 0.0005 Å
c	9.8555 ± 0.0008 Å
α	81.328 ± 0.001°
β	85.847 ± 0.001°
γ	74.013 ± 0.001°
Cell volume	279.11 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4106645.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.	4106645.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106645.cif
53447	2012-04-19	cif/ Adding structures of 4106645 via cif-deposit CGI script.	4106645.cif