Crystallography Open Database

Information card for entry 4117888

Preview

Coordinates	4117888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br2 Cl3 N2 Nb O2
Calculated formula	C16 H18 Br2 Cl3 N2 Nb O2
SMILES	[Nb]1(Cl)(Cl)(Cl)([O](CC[O]1C)C)=NN(c1ccc(Br)cc1)c1ccc(Br)cc1
Title of publication	Groups 5 and 6 Terminal Hydrazido(2-) Complexes: Nβ Substituent Effects on Ligand-to-Metal Charge-Transfer Energies and Oxidation States
Authors of publication	Ian A. Tonks; Alec C. Durrell; Harry B. Gray; John E. Bercaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7301 - 7304
a	8.8532 ± 0.0004 Å
b	26.636 ± 0.0013 Å
c	9.448 ± 0.0005 Å
α	90°
β	99.838 ± 0.002°
γ	90°
Cell volume	2195.21 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.043
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.0408
Goodness-of-fit parameter for all reflections included in the refinement	1.445
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4117888.cif
178949	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117888.cif
75014	2013-03-05	cif/ Adding structures of 4117888 via cif-deposit CGI script.	4117888.cif