Crystallography Open Database

Information card for entry 4337122

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Structure parameters

Formula	C9 H10 B Be I N6
Calculated formula	C9 H10 B Be I N6
SMILES	I[Be]12[n]3cccn3[BH](n3[n]1ccc3)n1ccc[n]21
Title of publication	Synthesis and Characterization of Heteroleptic 1-Tris(pyrazolyl)borate Beryllium Complexes.
Authors of publication	Naglav, Dominik; Bläser, Dieter; Wölper, Christoph; Schulz, Stephan
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	1241 - 1249
a	12.7981 ± 0.0011 Å
b	14.2608 ± 0.0013 Å
c	14.5214 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2650.3 ± 0.4 Å³
Cell temperature	180 ± 1 K
Ambient diffraction temperature	180 ± 1 K
Number of distinct elements	6
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	0.0313
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4337122.cif
179474	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 4/33/71.	4337122.cif
106172	2014-03-15	cif/ Adding structures of 4337119, 4337120, 4337121, 4337122, 4337123 via cif-deposit CGI script.	4337122.cif