Crystallography Open Database

Information card for entry 4068787

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Structure parameters

Formula	C14 H26 B I N4
Calculated formula	C14 H26 B I N4
SMILES	[I-].[BH2]([n]1cn(cc1)C(C)(C)C)n1c[n+](cc1)C(C)(C)C
Title of publication	Bis(imidazolin-2-ylidene-1-yl)borate Complexes of the Heavier Alkaline Earths: Synthesis and Studies of Catalytic Hydroamination
Authors of publication	Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1730
a	11.9656 ± 0.0002 Å
b	10.0655 ± 0.0001 Å
c	15.1879 ± 0.0002 Å
α	90°
β	96.405 ± 0.001°
γ	90°
Cell volume	1817.81 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0921
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068787.cif
178577	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/87.	4068787.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068787.cif
39975	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068787, 4068788, 4068789, 4068790, 4068791 via cif-deposit CGI script.	4068787.cif