Crystallography Open Database

Information card for entry 4336394

Preview

Coordinates	4336394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H22 Cl N3 Pt
Calculated formula	C30.5 H22 Cl N3 Pt
SMILES	[Pt]12([n]3c(c4[n]1c(N(c1c2cccc1)c1ccccc1)ccc4)cccc3)C#Cc1ccccc1.C(Cl)Cl
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	8.6811 ± 0.0004 Å
b	11.6924 ± 0.0006 Å
c	26.0284 ± 0.0013 Å
α	96.276 ± 0.003°
β	93.114 ± 0.002°
γ	109.657 ± 0.002°
Cell volume	2461.3 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4336394.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4336394.cif
102384	2014-02-20	cif/ Adding structures of 4336394 via cif-deposit CGI script.	4336394.cif