Crystallography Open Database

Information card for entry 7203146

7203145 << 7203146 >> 7203147

Preview

Coordinates	7203146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.33 H21.33 Cl0.67 I O0.33 P
Calculated formula	C23.3333 H20.6667 Cl0.666667 I O0.333333 P
SMILES	[P+]1(C(=CC=C1c1ccccc1)c1ccccc1)(C)c1ccccc1.ClCCl.[I-].O
Title of publication	EPR and DFT studies of the one-electron reduction product of phospholium cations.
Authors of publication	Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	862 - 868
a	10.636 ± 0.001 Å
b	17.24 ± 0.001 Å
c	34.915 ± 0.001 Å
α	90°
β	96.66 ± 0.001°
γ	90°
Cell volume	6359 ± 0.7 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
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	0.0692
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180362 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31.	7203146.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203146.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203146.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.	7203146.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203146.cif