Crystallography Open Database

Information card for entry 4331376

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Structure parameters

Formula	C35 H47 Be N3
Calculated formula	C35 H47 Be N3
SMILES	[Be]1(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)Nc1ccccc1
Title of publication	Three-Coordinate Beryllium β-Diketiminates: Synthesis and Reduction Chemistry
Authors of publication	Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Köhn; Dugald J. MacDougall; Mary F. Mahon; Ian Mallov
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	13408 - 13418
a	18.2273 ± 0.0008 Å
b	8.6294 ± 0.0004 Å
c	40.26 ± 0.002 Å
α	90 ± 0.0018°
β	99.0372 ± 0.0014°
γ	90°
Cell volume	6253.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0993
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4331376.cif
179416	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/13.	4331376.cif
80843	2013-04-08	cif/ Adding structures of 4331376 via cif-deposit CGI script.	4331376.cif