Crystallography Open Database

Information card for entry 7120497

7120496 << 7120497 >> 7120498

Preview

Coordinates	7120497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 N2 Pt S2
Calculated formula	C36 H22 N2 Pt S2
SMILES	c1c2c(cc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c13)S[Pt]1([n]3c(c4cccc[n]14)cccc3)S2
Title of publication	Triplet state CPL active helicene-dithiolene platinum bipyridine complexes
Authors of publication	Biet, Thomas; Cauchy, Thomas; Sun, Qinchao; Ding, Jie; Hauser, Andreas; Oulevey, Patric; Bürgi, Thomas; Jacquemin, Denis; Vanthuyne, Nicolas; Crassous, Jeanne; Avarvari, Narcis
Journal of publication	Chem. Commun.
Year of publication	2017
a	21.1835 ± 0.0003 Å
b	21.2582 ± 0.0003 Å
c	27.7753 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	12507.9 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7120497.cif
199352	2017-07-27	cif/ Adding structures of 7120496, 7120497, 7120498 via cif-deposit CGI script.	7120497.cif