Crystallography Open Database

Information card for entry 7029019

Preview

Coordinates	7029019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Cl O2 P S2
Calculated formula	C19 H16 Cl O2 P S2
SMILES	P(=S)(C(Cl)S(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	On the structure and ambiphilicity of a sulfonyl substituted α-chloro lithium base.
Authors of publication	Becker, Julia; Gessner, Viktoria H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	11
Pages of publication	4320 - 4325
a	14.6305 ± 0.001 Å
b	24.0872 ± 0.0016 Å
c	10.8747 ± 0.0008 Å
α	90°
β	98.829 ± 0.002°
γ	90°
Cell volume	3786.9 ± 0.5 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	0.0571
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179996 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/90.	7029019.cif
105484	2014-03-12	cif/ Adding structures of 7029019, 7029020, 7029021 via cif-deposit CGI script.	7029019.cif