Crystallography Open Database

Information card for entry 7249838

Preview

Coordinates	7249838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N Ni O P2 S2
Calculated formula	C36 H31 N Ni O P2 S2
Title of publication	Unravelling the role of –OCH3 positional isomerism and dihedral angle in Ni(ii)-dppe dithiolates for enhanced heterogeneous electrocatalytic oxygen evolution reaction (OER)
Authors of publication	Srivastava, Devyani; Kushwaha, Aparna; Chauhan, Ratna; Gosavi, Suresh W.; Ahmed, Sarfaraz; Kociok-Köhn, Gabriele; Kumar, Abhinav
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	10
Pages of publication	1460 - 1473
a	12.1844 ± 0.0003 Å
b	15.7973 ± 0.0005 Å
c	18.7868 ± 0.0008 Å
α	67.618 ± 0.003°
β	81.84 ± 0.003°
γ	83.948 ± 0.002°
Cell volume	3304.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298228 (current)	2025-03-04	cif/ Updating files of 7249838, 7249839, 7249840 Original log message: Adding full bibliography for 7249838--7249840.cif.	7249838.cif
297481	2025-01-28	cif/ Adding structures of 7249838, 7249839, 7249840 via cif-deposit CGI script.	7249838.cif