Crystallography Open Database

Information card for entry 7711836

Preview

Coordinates	7711836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H70 O3 P2
Calculated formula	C54 H70 O3 P2
SMILES	P(=O)(O[P+](C)(C)C)([O-])c1c(c2c(C(C)C)cccc2C(C)C)cccc1c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1c(cccc1)C.c1(ccccc1)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	13.3067 ± 0.0017 Å
b	14.058 ± 0.002 Å
c	15.661 ± 0.002 Å
α	114.769 ± 0.01°
β	95.47 ± 0.011°
γ	108.119 ± 0.011°
Cell volume	2440.3 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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.	7711836.cif