Crystallography Open Database

Information card for entry 7240122

Preview

Coordinates	7240122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl2 N3 Ru S2
Calculated formula	C24 H25 Cl2 N3 Ru S2
SMILES	[Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C)C(C)C)[S]=C(Nc1ccccc1)Nc1[n]6c2c(s1)cccc2.[Cl-]
Title of publication	Experimental and DFT studies of sulfadiazine ‘piano-stool’ Ru(ii) and Rh(iii) complexes
Authors of publication	Mansour, Ahmed M.; Radacki, Krzysztof
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	18
Pages of publication	10673 - 10680
a	10.2608 ± 0.0018 Å
b	10.32 ± 0.002 Å
c	12.223 ± 0.003 Å
α	74.779 ± 0.006°
β	77.127 ± 0.006°
γ	76.006 ± 0.008°
Cell volume	1194.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0438
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
258107 (current)	2020-10-06	cif/ Updating files of 7240122 Original log message: Adding full bibliography for 7240122.cif.	7240122.cif
249350	2020-03-13	cif/ Adding structures of 7240122 via cif-deposit CGI script.	7240122.cif