Crystallography Open Database

Information card for entry 7711832

Preview

Coordinates	7711832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 P2 Se
Calculated formula	C48 H50 P2 Se
SMILES	[Se]1P(P1c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C
Title of publication	Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phospha-Wittig reagents
Authors of publication	Dankert, Fabian; Gupta, Priyanka; Wellnitz, Tim; Baumann, Wolfgang; Hering-Junghans, Christian
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.8943 ± 0.0014 Å
b	20.007 ± 0.003 Å
c	16.3852 ± 0.0019 Å
α	90°
β	108.913 ± 0.008°
γ	90°
Cell volume	3998.8 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.122
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.793
Diffraction radiation probe	x-ray
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
279519 (current)	2022-11-24	cif/ Adding structures of 7711830, 7711831, 7711832, 7711833, 7711834, 7711835, 7711836 via cif-deposit CGI script.	7711832.cif