Crystallography Open Database

Information card for entry 7242639

Preview

Coordinates	7242639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl6 N4 Ni O2
Calculated formula	C22 H20 Cl6 N4 Ni O2
Title of publication	Oxo-functionalised mesoionic NHC nickel complexes for selective electrocatalytic reduction of CO2 to formate
Authors of publication	Bertini, Simone; Rahaman, Motiar; Dutta, Abhijit; Schollhammer, Philippe; Rudnev, Alexander V.; Gloaguen, Fredric; Broekmann, Peter; Albrecht, Martin
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	9
Pages of publication	3365 - 3373
a	15.0319 ± 0.0003 Å
b	11.2984 ± 0.0002 Å
c	16.0579 ± 0.0003 Å
α	90°
β	107.022 ± 0.002°
γ	90°
Cell volume	2607.74 ± 0.09 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266116 (current)	2021-06-05	cif/ Updating files of 7242639, 7242640, 7242641, 7242642, 7242643, 7242644 Original log message: Adding full bibliography for 7242639--7242644.cif.	7242639.cif
264069	2021-04-13	cif/ Adding structures of 7242639, 7242640, 7242641, 7242642, 7242643, 7242644 via cif-deposit CGI script.	7242639.cif