Crystallography Open Database

Information card for entry 7247425

Preview

Coordinates	7247425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H68 Cd2 N14 O20 S2
Calculated formula	C62 H68 Cd2 N14 O20 S2
Title of publication	Investigation of four Cd(ii) sulfonate complexes: crystal structure, Hirshfeld surface analysis, thermogravimetric and spectroscopic properties
Authors of publication	Wang, Xueyuan; Carrillo-Aravena, Eduardo; Wu, Yuandong; Mei, Dajiang; Wen, Shaoguo; Doert, Thomas
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	40
Pages of publication	5673 - 5681
a	7.364 ± 0.0001 Å
b	23.3599 ± 0.0003 Å
c	19.2032 ± 0.0003 Å
α	90°
β	93.423 ± 0.001°
γ	90°
Cell volume	3297.49 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0428
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
287347 (current)	2023-11-06	cif/ Updating files of 7247422, 7247423, 7247424, 7247425 Original log message: Adding full bibliography for 7247422--7247425.cif.	7247425.cif
286451	2023-09-22	cif/ Adding structures of 7247422, 7247423, 7247424, 7247425 via cif-deposit CGI script.	7247425.cif