Crystallography Open Database

Information card for entry 4343960

Preview

Coordinates	4343960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F5 N2 O3 S
Calculated formula	C14 H11 F5 N2 O3 S
SMILES	Fc1ccc([NH+]=CNc2ccc(F)cc2)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study.
Authors of publication	Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	15
Pages of publication	7636 - 7644
a	8.541 ± 0.004 Å
b	8.929 ± 0.003 Å
c	11.603 ± 0.005 Å
α	98.045 ± 0.009°
β	105.615 ± 0.006°
γ	111.101 ± 0.008°
Cell volume	767 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
160492 (current)	2015-10-06	cif/ Updating files of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 Original log message: Adding full bibliography for 4343960--4343970.cif.	4343960.cif
152132	2015-07-17	cif/ Adding structures of 4343960, 4343961, 4343962, 4343963, 4343964, 4343965, 4343966, 4343967, 4343968, 4343969, 4343970 via cif-deposit CGI script.	4343960.cif