Crystallography Open Database

Information card for entry 4348642

Preview

Coordinates	4348642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H32 P2 Pt S3
Calculated formula	C43 H32 P2 Pt S3
SMILES	c12c(ccs2)c2ccc(c3c(C#C[Pt]4(C#C1)[P](c1ccccc1)(c1ccccc1)CCC[P]4(c1ccccc1)c1ccccc1)scc3)s2
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	24.723 ± 0.002 Å
b	11.8714 ± 0.0011 Å
c	27.514 ± 0.003 Å
α	90°
β	116.312 ± 0.002°
γ	90°
Cell volume	7238.6 ± 1.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
233213 (current)	2019-11-23	cif/ Adding structures of 4348642 via cif-deposit CGI script.	4348642.cif