Crystallography Open Database

Information card for entry 7007672

Preview

Coordinates	7007672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 I3 P S3 Se
Calculated formula	C27 H26 I3 P S3 Se
SMILES	c1(ccccc1)[Se][P+](c1c(cccc1)SC)(c1c(cccc1)SC)c1c(cccc1)SC.I[I-]I
Title of publication	The reaction of tertiary phosphines with (Ph2Se2I2)2‒the influence of steric and electronic effects.
Authors of publication	Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Mushtaq, Imrana; Pritchard, Robin G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	40
Pages of publication	4795 - 4804
a	9.2013 ± 0.0001 Å
b	28.561 ± 0.0004 Å
c	11.8494 ± 0.0002 Å
α	90°
β	102.755 ± 0.001°
γ	90°
Cell volume	3037.16 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1426
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
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
179780 (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 7/00/76.	7007672.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007672.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007672.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007672.cif