Crystallography Open Database

Information card for entry 7056729

Preview

Coordinates	7056729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H58 N6 O2 Pt S2
Calculated formula	C52 H58 N6 O2 Pt S2
SMILES	[Pt]1([n]2cccc3ccc4ccc[n]1c4c23)(S/C(=N/C(=O)c1cccc2ccccc12)N(CCCC)CCCC)S/C(=N/C(=O)c1cccc2ccccc12)N(CCCC)CCCC
Title of publication	Rare, Hypodentate L-κS Coordination Mode of N,N-dialkyl-N’-aroylthioureas leads to Unprecedented Mixed-ligand [Pt(phen)(L-κS)2] Complexes..
Authors of publication	Koch, Klaus R.; Kotze, Izak; smith, vincent; Kangara, Edmore F.
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	24
Pages of publication	14995 - 15002
a	32.089 ± 0.005 Å
b	10.5036 ± 0.0015 Å
c	13.786 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4646.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056729.cif
202592	2017-11-04	cif/ Adding structures of 7056729, 7056730 via cif-deposit CGI script.	7056729.cif