Crystallography Open Database

Information card for entry 7060609

Preview

Coordinates	7060609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H13.5 Cl2.5 O3 Pt S
Calculated formula	C15.5 H13.5 Cl2.5 O3 Pt S
SMILES	[Pt]1([S](=O)(C)C)(Cl)[O]=C2c3c4c(C=C2)cccc4ccc3O1.ClC(Cl)Cl
Title of publication	Phenalenyl based platinum anticancer compounds with superior efficacy: design, synthesis, characterization, and interaction with nuclear DNA
Authors of publication	Dutta, Pradip; Kumari, Smita; Paulraj, Justin; Sharma, Rupali; Vijaykumar, Gonela; Sankar Das, Hari; P, Sreejyothi; Sil, Swagata; Mandal, Swadhin K.; Sengupta, Aniruddha; Sarkar, Arindam
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	23
Pages of publication	10524 - 10533
a	13.4285 ± 0.0007 Å
b	15.7599 ± 0.0009 Å
c	16.4621 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3483.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.069
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7060609.cif
267223	2021-07-05	cif/ Updating files of 7060609 Original log message: Adding full bibliography for 7060609.cif.	7060609.cif
264510	2021-04-25	cif/ Adding structures of 7060609 via cif-deposit CGI script.	7060609.cif