Crystallography Open Database

Information card for entry 4336393

Preview

Coordinates	4336393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N3 Pt
Calculated formula	C22 H16 Cl N3 Pt
SMILES	[Pt]12([n]3c(c4[n]1c(N(c1c2cccc1)c1ccccc1)ccc4)cccc3)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	10.2989 ± 0.0005 Å
b	18.5736 ± 0.0008 Å
c	9.5705 ± 0.0004 Å
α	90°
β	106.437 ± 0.002°
γ	90°
Cell volume	1755.9 ± 0.14 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0552
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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