Crystallography Open Database

Information card for entry 4336395

Preview

Coordinates	4336395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N4 Pt
Calculated formula	C28 H20 N4 Pt
SMILES	[Pt]12(c3ccccc3N(c3cccc([n]13)n1[n]2ccc1)c1ccccc1)C#Cc1ccccc1
Title of publication	Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N^N- and C^N^N-Coordinated Platinum Complexes
Authors of publication	Caleb F. Harris; Dileep A. K. Vezzu; Libero Bartolotti; Paul D. Boyle; Shouquan Huo
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11711 - 11722
a	9.0789 ± 0.0004 Å
b	10.2593 ± 0.0004 Å
c	27.1874 ± 0.0012 Å
α	87.128 ± 0.003°
β	86.823 ± 0.002°
γ	68.928 ± 0.002°
Cell volume	2358.11 ± 0.18 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179466 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336395.cif
102385	2014-02-20	cif/ Adding structures of 4336395 via cif-deposit CGI script.	4336395.cif