Crystallography Open Database

Information card for entry 7152411

Preview

Coordinates	7152411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 N P S Sn
Calculated formula	C21 H32 N P S Sn
SMILES	[Sn](c1c(P(=S)(N(C(C)C)C(C)C)c2ccccc2)cccc1)(C)(C)C
Title of publication	Transformations of diphenylphosphinothioic acid tertiary amides mediated by directed ortho metallation.
Authors of publication	El Hajjouji, Hajar; Belmonte, Eva; García-López, Jesús; Fernández, Ignacio; Iglesias, María José; Roces, Laura; García-Granda, Santiago; El Laghdach, Anas; López Ortiz, Fernando
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	29
Pages of publication	5647 - 5658
a	10.6237 ± 0.0001 Å
b	16.3773 ± 0.0002 Å
c	15.8989 ± 0.0002 Å
α	90°
β	125.406 ± 0.001°
γ	90°
Cell volume	2254.65 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152411.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152411.cif
62952	2012-07-09	cif/ Adding structures of 7152410, 7152411 via cif-deposit CGI script.	7152411.cif