Crystallography Open Database

Information card for entry 1504388

Preview

Coordinates	1504388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Au0.57 N6 Ni0.43 O2 S4
Calculated formula	C20 H11 Au0.5709 N6 Ni0.43 O2 S4
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.O=N(=O)c1ccc(C[n+]2ccccc2)cc1.[Au]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.O=N(=O)c1ccc(C[n+]2ccccc2)cc1
Title of publication	Observation of intermolecular charge transfer in a quasi-one-dimensional molecular alloy system.
Authors of publication	Ren, Xiaoming; Sui, Yunxia; Liu, Guangxiang; Xie, Jingli
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	35
Pages of publication	8009 - 8014
a	12.191 ± 0.002 Å
b	26.626 ± 0.005 Å
c	7.2551 ± 0.0015 Å
α	90°
β	103.22 ± 0.03°
γ	90°
Cell volume	2292.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.043
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	1504388.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504388.cif
42005	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504388 via cif-deposit CGI script.	1504388.cif