Crystallography Open Database

Information card for entry 7062955

Preview

Coordinates	7062955.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NMe3VCPFSA_Br2_CPFSA
Formula	C8 H12 Br2 F6 N2 O4 S2
Calculated formula	C8 H12 Br2 F6 N2 O4 S2
SMILES	C[N+](C)(C)C(CBr)Br.C1(C(C(F)(F)S(=O)(=O)N=S1([O-])=O)(F)F)(F)F
Title of publication	Ionic plastic crystals and ionic liquids containing quaternary cations with alkenyl substituents: chemical phase transformations by bromine vapor
Authors of publication	Nakazono, Yosuke; Inoue, Ryota; Sumitani, Ryo; Mochida, Tomoyuki
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	5
Pages of publication	2219 - 2225
a	31.144 ± 0.013 Å
b	7.46 ± 0.003 Å
c	16.328 ± 0.007 Å
α	90°
β	117.839 ± 0.005°
γ	90°
Cell volume	3355 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
289582 (current)	2024-02-04	cif/ Updating files of 7062954, 7062955 Original log message: Adding full bibliography for 7062954--7062955.cif.	7062955.cif
288959	2024-01-09	cif/ Adding structures of 7062954, 7062955 via cif-deposit CGI script.	7062955.cif