Crystallography Open Database

Information card for entry 7712592

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Coordinates	7712592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 N2 Ni O2 S2
Calculated formula	C42 H54 N2 Ni O2 S2
Title of publication	Ligand-Metal Cooperativity in Quinonoid Based Nickel(II) and Cobalt(II) Complexes for Catalytic Hydrosilylative Reduction of Nitrile to Amine: Electron Transfer and Mechanistic Insight
Authors of publication	Biswas, Bhaskar; Paramanik, Krishnendu; Banerjee, Nilaj; Sarkar, Gayetri; Chatterjee, Souvik; Roy, Suvojit; Panda, Subhra Jyoti; Purohit, Chandra Shekhar; Das, Hari Sankar
Journal of publication	Dalton Transactions
Year of publication	2023
a	23.7335 ± 0.0011 Å
b	13.5133 ± 0.0007 Å
c	12.4009 ± 0.0007 Å
α	90°
β	97.156 ± 0.005°
γ	90°
Cell volume	3946.2 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
281821 (current)	2023-03-11	cif/ Adding structures of 7712592 via cif-deposit CGI script.	7712592.cif