Crystallography Open Database

Information card for entry 1511950

1511949 << 1511950 >> 1511951

Preview

Coordinates	1511950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in,in-bis(triarylphosphine)
Formula	C39 H30 P2 S3
Calculated formula	C39 H30 P2 S3
SMILES	c1ccc2c(c1)P1c3ccccc3SCc3c(P(c4c(CS2)cccc4)c2c(CSc4c1cccc4)cccc2)cccc3
Title of publication	A Congestedin,in-Diphosphine
Authors of publication	Zong, Jie; Mague, Joel T.; Kraml, Christina M.; Pascal, Robert A.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2179
a	14.81 ± 0.005 Å
b	14.81 ± 0.005 Å
c	21.949 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	4169 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511950.cif
85837	2013-05-07	cif/ Adding structures of 1511950, 1511951, 1511952 via cif-deposit CGI script.	1511950.cif