Crystallography Open Database

Information card for entry 7062986

Preview

Coordinates	7062986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Ni O2 P2 S2
Calculated formula	C30 H24 Ni O2 P2 S2
SMILES	[Ni]12(SC3=C(S2)C(=O)C3=O)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Insights into the supramolecular and molecular electrocatalytic properties of 1,2-bis(diphenylphosphine)ethane appended nickel(ii) 1,2-dithiosquarate for oxygen and hydrogen evolution reactions
Authors of publication	Kushwaha, Aparna; Srivastava, Devyani; Kociok-Köhn, Gabriele; Padwal, Yogita; Chauhan, Ratna; Gosavi, Suresh W.; Muddassir, Mohd.; Kumar, Abhinav
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	8
Pages of publication	3717 - 3728
a	11.3624 ± 0.0004 Å
b	14.1583 ± 0.0004 Å
c	17.0895 ± 0.0006 Å
α	90°
β	97.425 ± 0.003°
γ	90°
Cell volume	2726.17 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.9 ± 0.6 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation probe	x-ray
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
290228 (current)	2024-03-04	cif/ Updating files of 7062986 Original log message: Adding full bibliography for 7062986.cif.	7062986.cif
289225	2024-01-31	cif/ Adding structures of 7062986 via cif-deposit CGI script.	7062986.cif