Crystallography Open Database

Information card for entry 4348644

Preview

Coordinates	4348644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Cl2 P2 Pt S
Calculated formula	C48 H38 Cl2 P2 Pt S
SMILES	[Pt]12([P](c3ccccc3)(c3ccccc3)CCC[P]1(c1ccccc1)c1ccccc1)C#Cc1ccccc1c1sc(cc1)c1ccccc1C#C2.ClCCl
Title of publication	Dual-Emissive Platinum(II) Metallacycles with Thiophene-Containing Bisacetylide Ligands.
Authors of publication	Cao, Yang; Wolf, Michael O.; Patrick, Brian O.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8985 - 8993
a	16.6719 ± 0.0013 Å
b	20.041 ± 0.0014 Å
c	25.0314 ± 0.0018 Å
α	90°
β	105.168 ± 0.003°
γ	90°
Cell volume	8072.2 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0363
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
233217 (current)	2019-11-23	cif/ Adding structures of 4348644 via cif-deposit CGI script.	4348644.cif