Crystallography Open Database

Information card for entry 1552471

Preview

Coordinates	1552471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 F3 N2 O3 P S
Calculated formula	C11 H8 F3 N2 O3 P S
SMILES	S(=O)(=O)([O-])C(F)(F)F.p1c2[n+](c3n1cccc3)cccc2
Title of publication	Controlled scrambling reactions to polyphosphanes via bond metathesis reactions
Authors of publication	Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J.
Journal of publication	Chemical Science
Year of publication	2019
a	7.2241 ± 0.0005 Å
b	9.0577 ± 0.0007 Å
c	10.9162 ± 0.0008 Å
α	95.055 ± 0.003°
β	99.126 ± 0.003°
γ	109.45 ± 0.003°
Cell volume	657.34 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
219502 (current)	2019-10-25	cif/ Adding structures of 1552459, 1552460, 1552461, 1552462, 1552463, 1552464, 1552465, 1552466, 1552467, 1552468, 1552469, 1552470, 1552471, 1552472, 1552473, 1552474, 1552475, 1552476 via cif-deposit CGI script.	1552471.cif