Crystallography Open Database

Information card for entry 4117883

Preview

Coordinates	4117883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br2 Cl3 N2 O2 Ta
Calculated formula	C16 H16 Br2 Cl3 N2 O2 Ta
SMILES	[Ta]1(Cl)(Cl)(Cl)([O](C=C[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	7.289 ± 0.0003 Å
b	13.3859 ± 0.0005 Å
c	10.9809 ± 0.0004 Å
α	90°
β	90.292 ± 0.001°
γ	90°
Cell volume	1071.39 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.0384
Goodness-of-fit parameter for all reflections included in the refinement	1.455
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.	4117883.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.	4117883.cif
75009	2013-03-05	cif/ Adding structures of 4117883 via cif-deposit CGI script.	4117883.cif