Crystallography Open Database

Information card for entry 1572204

Preview

Coordinates	1572204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 Br2 Cl2 N3 Ni
Calculated formula	C44 H49 Br2 Cl2 N3 Ni
SMILES	Br[Ni]12([N](c3c(cccc3C(C)C)C(C)C)=C(c3ccccc3)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)Br.ClCCl
Title of publication	Electrocatalytic reduction of nitrite to ammonium ion using Ni(ii) complexes with redox-active di(imino)pyridine ligands
Authors of publication	Norouzinyanlakvan, Somayeh; Ovens, Jeffrey; Richeson, Darrin
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	18
Pages of publication	5422 - 5429
a	9.529 ± 0.0006 Å
b	9.7708 ± 0.0006 Å
c	13.6707 ± 0.0009 Å
α	93.325 ± 0.002°
β	107.464 ± 0.002°
γ	114.272 ± 0.002°
Cell volume	1082.49 ± 0.12 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
295087 (current)	2024-10-06	cif/ Updating files of 1572204 Original log message: Adding full bibliography for 1572204.cif.	1572204.cif
293579	2024-07-29	cif/ Adding structures of 1572204 via cif-deposit CGI script.	1572204.cif