Crystallography Open Database

Information card for entry 7062054

7062053 << 7062054 >> 7062055

Preview

Coordinates	7062054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 Cl3 Fe N2 P2 Pt S2
Calculated formula	C44 H36 Fe N2 P2 Pt S2
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P](c1ccccc1)(c1ccccc1)[Pt]([P]2(c1ccccc1)c1ccccc1)(Sc1ccncc1)Sc1ccncc1
Title of publication	Anticancer activity of Pt-selenolate metallacycles
Authors of publication	Pal, M. K.; Majumdar, A. G.; Vivekananda, K. V.; Wadawale, A. P.; Subramanian, M.; Bhuvanesh, N.; Dey, S.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23198 - 23212
a	9.9143 ± 0.0001 Å
b	12.517 ± 0.0002 Å
c	18.0875 ± 0.0003 Å
α	83.905 ± 0.001°
β	76.955 ± 0.001°
γ	80.542 ± 0.001°
Cell volume	2151.38 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
280203 (current)	2023-01-06	cif/ Updating files of 7062053, 7062054, 7062055, 7062056, 7062057, 7062058 Original log message: Adding full bibliography for 7062053--7062058.cif.	7062054.cif
279053	2022-11-08	cif/ Adding structures of 7062053, 7062054, 7062055, 7062056, 7062057, 7062058 via cif-deposit CGI script.	7062054.cif