Crystallography Open Database

Information card for entry 7022757

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Structure parameters

Common name	1
Formula	C35 H53 B2 N3
Calculated formula	C35 H53 B2 N3
SMILES	N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH2][NH](C)[BH3])c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
Title of publication	Metal-free dehydrogenation of amine-boranes by an N-heterocyclic carbene.
Authors of publication	Sabourin, Kyle J.; Malcolm, Adam C.; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	13
Pages of publication	4625 - 4632
a	14.5 ± 0.0002 Å
b	13.8866 ± 0.0002 Å
c	17.5606 ± 0.0002 Å
α	90°
β	100.353 ± 0.0006°
γ	90°
Cell volume	3478.36 ± 0.08 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7022757.cif
179932	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/27.	7022757.cif
90337	2013-11-17	cif/ Adding structures of 7022757, 7022758, 7022759, 7022760 via cif-deposit CGI script.	7022757.cif