Crystallography Open Database

Information card for entry 7247740

Preview

Coordinates	7247740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H35 Cu O3 P2 S
Calculated formula	C42 H35 Cu O3 P2 S
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)SC2C(=[O]1)C(=O)C=2OCC
Title of publication	The supramolecular frameworks and electrocatalytic properties of two new structurally diverse tertiary phosphane-appended nickel(ii) and copper(i) thiosquarates
Authors of publication	Srivastava, Devyani; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Kumar, Abhinav; Muddassir, Mohd.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	48
Pages of publication	6822 - 6836
a	22.7584 ± 0.0008 Å
b	9.418 ± 0.0002 Å
c	18.1546 ± 0.0006 Å
α	90°
β	112.265 ± 0.004°
γ	90°
Cell volume	3601.1 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
288803 (current)	2024-01-06	cif/ Updating files of 7247740, 7247741 Original log message: Adding full bibliography for 7247740--7247741.cif.	7247740.cif
287628	2023-11-16	cif/ Adding structures of 7247740, 7247741 via cif-deposit CGI script.	7247740.cif