Crystallography Open Database

Information card for entry 4125120

Preview

Coordinates	4125120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl4 N4 O Ru S
Calculated formula	C14 H15 Cl4 N4 O Ru S
SMILES	[Ru](Cl)(Cl)(Cl)(Cl)([S](=O)(C)C)[n]1ccc(cc1)C#N.[nH+]1ccc(cc1)C#N
Title of publication	Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations.
Authors of publication	Novotný, Jan; Sojka, Martin; Komorovsky, Stanislav; Nečas, Marek; Marek, Radek
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	27
Pages of publication	8432 - 8445
a	7.1525 ± 0.0004 Å
b	23.0424 ± 0.0018 Å
c	11.829 ± 0.0009 Å
α	90°
β	90.688 ± 0.006°
γ	90°
Cell volume	1949.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2295
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187905 (current)	2016-11-06	cif/ Updating files of 4125120, 4125121, 4125122, 4125123, 4125124, 4125125 Original log message: Adding full bibliography for 4125120--4125125.cif.	4125120.cif
184240	2016-07-06	cif/ Adding structures of 4125120, 4125121, 4125122, 4125123, 4125124, 4125125 via cif-deposit CGI script.	4125120.cif