Crystallography Open Database

Information card for entry 7103653

Preview

Coordinates	7103653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 P2 S2
Calculated formula	C29 H32 P2 S2
SMILES	[P@]12(=S)[C@@H](C)C[C@@H]([P@@]3(=S)C(=C(C(=C3c3ccccc3)C)C)C1=C(C(=C2c1ccccc1)C)C)C
Authors of publication	C.Ortega-Alfaro; M.Gouygou; J.-C.Daran
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	12.2245 ± 0.001 Å
b	16.6665 ± 0.001 Å
c	13.3653 ± 0.0013 Å
α	90°
β	90.08 ± 0.01°
γ	90°
Cell volume	2723 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7093 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7103653.cif
180139	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/36.	7103653.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103653.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103653.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103653.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103653.cif