Crystallography Open Database

Information card for entry 1511952

1511951 << 1511952 >> 1511953

Preview

Coordinates	1511952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	in,in-bis(triarylphosphine) hexaoxide
Formula	C42 H39 O7.5 P2 S4.5
Calculated formula	C42 H39 O7.5 P2 S4.5
SMILES	O=S1(=O)Cc2ccccc2P2c3ccccc3CS(=O)(=O)c3c(P(c4c1cccc4)c1ccccc1S(=O)(=O)Cc1c2cccc1)cccc3.CS(=O)C.CS(=O)C
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	17.7602 ± 0.0007 Å
b	10.5542 ± 0.0004 Å
c	21.7285 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4072.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1015
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2269
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1511952.cif
85837	2013-05-07	cif/ Adding structures of 1511950, 1511951, 1511952 via cif-deposit CGI script.	1511952.cif