Crystallography Open Database

Information card for entry 4343961

Preview

Coordinates	4343961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 F3 N2 O3 S
Calculated formula	C20 H25 F3 N2 O3 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[NH+](=CNc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	9.07647 ± 0.00017 Å
b	15.1715 ± 0.0002 Å
c	15.545 ± 0.0006 Å
α	87.363 ± 0.002°
β	83.254 ± 0.002°
γ	86.9177 ± 0.0014°
Cell volume	2121.01 ± 0.1 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 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	0.0549
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4343961.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.	4343961.cif