Crystallography Open Database

Information card for entry 4122896

Preview

Coordinates	4122896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 N5 O7 Pt S2
Calculated formula	C44 H41 N5 O7 Pt S2
SMILES	[Pt]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)Sc2c(S1)ccc(c2)C.c1ccccc1.c1c(cc(N(=O)=O)c2c3ccc(N(=O)=O)cc3C(=O)c12)N(=O)=O
Title of publication	Synthesis, Spectroscopic Properties, and Photoconductivity of Black Absorbers Consisting of Pt(Bipyridine)(Dithiolate) Charge Transfer Complexes in the Presence and Absence of Nitrofluorenone Acceptors.
Authors of publication	Browning, Charles; Hudson, Joshua M.; Reinheimer, Eric W.; Kuo, Fang-Ling; McDougald, Jr, Roy N; Rabaâ, Hassan; Pan, Hongjun; Bacsa, John; Wang, Xiaoping; Dunbar, Kim R.; Shepherd, Nigel D.; Omary, Mohammad A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141107065104007
a	52.43 ± 0.006 Å
b	48.844 ± 0.006 Å
c	6.7985 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	17410 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54108 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122896.cif
126665	2014-11-08	cif/ Adding structures of 4122895, 4122896, 4122897, 4122898 via cif-deposit CGI script.	4122896.cif