Crystallography Open Database

Information card for entry 7711741

Preview

Coordinates	7711741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 Cl2 N O2 Pt S
Calculated formula	C8 H11 Cl2 N O2 Pt S
SMILES	[Pt](Cl)([S](=O)(C)C)([n]1ccc(cc1)C=O)Cl
Title of publication	A trans-Pt(II) hedgehog pathway inhibitor complex with cytotoxicity towards breast cancer stem cells and triple negative breast cancer cells
Authors of publication	Ryan, Aisling L.; Northcote-Smith, Joshua; Mckeon, Aoife M.; Roe, Andrew; O’Dowd, Paul; Twamley, Brendan; Ní Chonghaile, Triona; Suntharalingam, Kogularamanan; Griffith, Darren Martin
Journal of publication	Dalton Transactions
Year of publication	2022
a	7.8958 ± 0.0004 Å
b	8.1157 ± 0.0004 Å
c	19.7202 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1263.67 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0192
Residual factor for significantly intense reflections	0.0163
Weighted residual factors for significantly intense reflections	0.0268
Weighted residual factors for all reflections included in the refinement	0.0274
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279219 (current)	2022-11-11	cif/ Adding structures of 7711741, 7711742 via cif-deposit CGI script.	7711741.cif