Crystallography Open Database

Information card for entry 1504359

Preview

Coordinates	1504359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl2 N2 Pt
Calculated formula	C28 H24 Cl2 N2 Pt
SMILES	[Pt]12(c3c(c4[n]1c(c1[n]2cccc1)cc(c1ccccc1)c4)cccc3)C#CCCC.ClCCl
Title of publication	Cyclometalated platinum(II) complex with strong and broadband nonlinear optical response.
Authors of publication	Shao, Pin; Li, Yunjing; Sun, Wenfang
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	6
Pages of publication	1172 - 1179
a	16.2361 ± 0.0006 Å
b	9.511 ± 0.0004 Å
c	17.9203 ± 0.0006 Å
α	90°
β	114.692 ± 0.002°
γ	90°
Cell volume	2514.26 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1195
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504359.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504359.cif
41983	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504359 via cif-deposit CGI script.	1504359.cif