Crystallography Open Database

Information card for entry 7112546

Preview

Coordinates	7112546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 P S
Calculated formula	C19 H17 P S
SMILES	P(=S)(Cc1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Ph2PI as a reduction/phosphination reagent: providing easy access to phosphine oxides.
Authors of publication	Wang, Feijun; Qu, Mingliang; Chen, Feng; Xu, Qin; Shi, Min
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	68
Pages of publication	8580 - 8582
a	10.469 ± 0.004 Å
b	9.553 ± 0.003 Å
c	15.723 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1572.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108180
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209792 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7108180, 7112546. Marking entry 7112546 as a duplicate of entry 7108180.	7112546.cif
180239	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112546.cif
111728	2014-04-26	cif/ Updating files of 7112546 Original log message: Adding full bibliography for 7112546.cif.	7112546.cif
110812	2014-04-20	cif/ Adding structures of 7112546 via cif-deposit CGI script.	7112546.cif