Crystallography Open Database

Information card for entry 7709943

Preview

Coordinates	7709943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H33 Cu N2 O4 Se4
Calculated formula	C50 H33 Cu N2 O4 Se4
SMILES	[Se](c1c(O[Cu]2([n]3c4c5[n]2cccc5ccc4ccc3)Oc2c([Se]c3ccccc3)cc(cc2[Se]c2ccccc2)C=O)c([Se]c2ccccc2)cc(c1)C=O)c1ccccc1
Title of publication	Isolation of Monomeric Copper(II) Phenolate Selenoether Complexes using Chelating ortho-Bisphenylselenide-phenolate Ligands and Their Electrocatalytic Hydrogen Gas Evolution Activity
Authors of publication	Upadhyay, Aditya; Meena, Harshita; Jha, Raushan Kumar; Kanika, Kanika; Kumar, Sangit
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.7004 ± 0.0015 Å
b	12.8883 ± 0.0018 Å
c	13.2533 ± 0.0017 Å
α	95.014 ± 0.004°
β	90.846 ± 0.005°
γ	92.024 ± 0.004°
Cell volume	2159.4 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.2054
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
274440 (current)	2022-04-09	cif/ Adding structures of 7709943, 7709944, 7709945 via cif-deposit CGI script.	7709943.cif