Crystallography Open Database

Information card for entry 7020427

7020426 << 7020427 >> 7020428

Preview

Coordinates	7020427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 Pt S5 Se2
Calculated formula	C21 H18 N2 Pt S5 Se2
SMILES	[Pt]12([S]=C3C(=[S]2)N(Cc2ccccc2)CCN3Cc2ccccc2)[Se]C2SC(=S)SC=2[Se]1
Title of publication	Electrochromic second-order NLO chromophores based on M(II) (M = Ni, Pd, Pt) complexes with diselenolato-dithione (donor-acceptor) ligands.
Authors of publication	Espa, Davide; Pilia, Luca; Marchiò, Luciano; Pizzotti, Maddalena; Robertson, Neil; Tessore, Francesca; Mercuri, M. Laura; Serpe, Angela; Deplano, Paola
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	39
Pages of publication	12106 - 12113
a	9.267 ± 0.002 Å
b	23.189 ± 0.005 Å
c	11.555 ± 0.003 Å
α	90°
β	98.069 ± 0.004°
γ	90°
Cell volume	2458.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0691
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179908 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/04.	7020427.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020427.cif
71600	2013-01-20	cif/ Adding structures of 7020426, 7020427 via cif-deposit CGI script.	7020427.cif