Crystallography Open Database

Information card for entry 4107183

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Structure parameters

Formula	C4 H12 B N
Calculated formula	C4 H12 B N
Title of publication	A Single-Component Liquid-Phase Hydrogen Storage Material
Authors of publication	Wei Luo; Patrick G. Campbell; 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	19326 - 19329
a	9.919 ± 0.003 Å
b	7.278 ± 0.002 Å
c	9.294 ± 0.003 Å
α	90°
β	117.149 ± 0.005°
γ	90°
Cell volume	597 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0884
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4107183.cif
178817	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 4/10/71.	4107183.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107183.cif
54834	2012-04-29	cif/ Adding structures of 4107183 via cif-deposit CGI script.	4107183.cif