Crystallography Open Database

Information card for entry 4346690

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Structure parameters

Formula	C2 H10 B N
Calculated formula	C2 H10 B N
SMILES	[BH2](C)[NH2]C
Title of publication	B-Methylated Amine-Boranes: Substituent Redistribution, Catalytic Dehydrogenation, and Facile Metal-Free Hydrogen Transfer Reactions.
Authors of publication	Stubbs, Naomi E.; Schäfer, André; Robertson, Alasdair P. M.; Leitao, Erin M.; Jurca, Titel; Sparkes, Hazel A.; Woodall, Christopher H.; Haddow, Mairi F.; Manners, Ian
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	22
Pages of publication	10878 - 10889
a	8.697 ± 0.006 Å
b	7.939 ± 0.005 Å
c	14.175 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	978.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346690.cif
231925	2019-11-23	cif/ Adding structures of 4346690 via cif-deposit CGI script.	4346690.cif