Crystallography Open Database

Information card for entry 7245045

Preview

Coordinates	7245045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 O2 S2
Calculated formula	C14 H10 O2 S2
SMILES	S(C(=O)C(=O)Sc1ccccc1)c1ccccc1
Title of publication	Bulky countercation effects on the crystal packing of anionic dithiooxalato-containing Ni(II), Pd(II) and Pt(II) complexes: spectroscopic-redox correlations
Authors of publication	Julve, Miguel; El Alouani Dahmouni, Nadia; Switlicka, Anna; Machura, B.; Moliner, Fernando Nicolás; Rabelo, Renato; Ruiz-Garcia, Rafael; Stiriba, Salah-Eddine; Cano, Joan
Journal of publication	CrystEngComm
Year of publication	2022
a	11.3511 ± 0.0007 Å
b	14.5086 ± 0.001 Å
c	7.8221 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1288.21 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.01 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
275945 (current)	2022-06-10	cif/ Adding structures of 7245040, 7245041, 7245042, 7245043, 7245044, 7245045, 7245046, 7245047 via cif-deposit CGI script.	7245045.cif