Crystallography Open Database

Information card for entry 4334909

Preview

Structure parameters

Formula	C27 H21 Br2 N5 Ni O2
Calculated formula	C27 H21 Br2 N5 Ni O2
Title of publication	3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities
Authors of publication	Cyril Bachmann; Miguel Guttentag; Bernhard Spingler; Roger Alberto
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6055 - 6061
a	17.9094 ± 0.0002 Å
b	17.9094 ± 0.0002 Å
c	21.9653 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	7045.3 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	140
Hermann-Mauguin space group symbol	I 4/m c m
Hall space group symbol	-I 4 2c
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1668
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.238
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.	4334909.cif
179452	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 4/33/49.	4334909.cif
100794	2014-02-07	cif/ Adding structures of 4334909 via cif-deposit CGI script.	4334909.cif