Crystallography Open Database

Information card for entry 4125826

Preview

Coordinates	4125826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H79 P Pt S2
Calculated formula	C62 H63 P Pt S2
SMILES	[Pt]123(Sc4c(cc(cc4c4c(cc(cc4C)C)C)C(C)(C)C)c4ccc([cH]3[cH]24)c2c(S1)c(cc(c2)C(C)(C)C)c1c(cc(cc1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Controlling Near-Infrared Chromophore Electronic Properties through Metal-Ligand Orbital Alignment.
Authors of publication	Mews, Nicole M.; Berkefeld, Andreas; Hörner, Gerald; Schubert, Hartmut
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2808 - 2815
a	9.4324 ± 0.0004 Å
b	34.7348 ± 0.0014 Å
c	17.2141 ± 0.0007 Å
α	90°
β	91.997 ± 0.001°
γ	90°
Cell volume	5636.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0562
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
193182 (current)	2017-03-04	cif/ Adding structures of 4125826 via cif-deposit CGI script.	4125826.cif