Crystallography Open Database

Information card for entry 7006385

Preview

Coordinates	7006385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S2P2W
Formula	C32 H18 O4 P2 S4 W
Calculated formula	C32 H18 O4 P2 S4 W
SMILES	[W]([P]1(c2ccsc2c2sccc12)c1ccccc1)([P]1(c2ccsc2c2sccc12)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Synthesis and optoelectronic properties of transition metal complexes incorporating dithieno[3,2-b:2',3'-d]phosphole ligands.
Authors of publication	Dienes, Yvonne; Eggenstein, Matthias; Neumann, Toni; Englert, Ulli; Baumgartner, Thomas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	11
Pages of publication	1424 - 1433
a	11.179 ± 0.002 Å
b	14.844 ± 0.003 Å
c	18.518 ± 0.004 Å
α	94.93 ± 0.03°
β	95.76 ± 0.03°
γ	94.64 ± 0.03°
Cell volume	3033.6 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179767 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63.	7006385.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006385.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006385.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006385.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006385.cif