Crystallography Open Database

Information card for entry 1511951

1511950 << 1511951 >> 1511952

Preview

Coordinates	1511951.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in,in-bis(triarylphosphine) hydrochloride
Formula	C41 H35 Cl7 O P2 S3
Calculated formula	C41 H35 Cl7 O P2 S3
SMILES	S1c2c([PH+]3c4ccccc4SCc4ccccc4P(c4c(C1)cccc4)c1c(CSc4c3cccc4)cccc1)cccc2.[Cl-].O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
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	13.157 ± 0.002 Å
b	19.846 ± 0.004 Å
c	16.443 ± 0.003 Å
α	90°
β	94.875 ± 0.003°
γ	90°
Cell volume	4278 ± 1.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
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.	1511951.cif
85837	2013-05-07	cif/ Adding structures of 1511950, 1511951, 1511952 via cif-deposit CGI script.	1511951.cif