Crystallography Open Database

Information card for entry 7714701

Preview

Coordinates	7714701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Cl2 Fe Ni O2 P2 S2
Calculated formula	C44 H40 Cl2 Fe Ni O2 P2 S2
SMILES	[Ni]12(SC(=C3C(=O)CC(CC3=O)(C)C)S1)[P](c1ccccc1)(c1ccccc1)[c]13[Fe]456789%10([c]%11([P]2(c2ccccc2)c2ccccc2)[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]3%10.ClCCl
Title of publication	The rigidity and chelation effect of ligands on the hydrogen evolution reaction catalyzed by Ni(II) complexes.
Authors of publication	Mishra, Anjali; Mishra, Gaurav Kumar; Anamika, ?; Singh, Nanhai; Kant, Rama; Kumar, Kamlesh
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	4
Pages of publication	1680 - 1690
a	11.2514 ± 0.0008 Å
b	15.9569 ± 0.0012 Å
c	22.9243 ± 0.0018 Å
α	90°
β	103.348 ± 0.002°
γ	90°
Cell volume	4004.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0444
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
289508 (current)	2024-02-04	cif/ Updating files of 7714701 Original log message: Adding full bibliography for 7714701.cif.	7714701.cif
288291	2023-12-14	cif/ Adding structures of 7714701 via cif-deposit CGI script.	7714701.cif