Crystallography Open Database

Information card for entry 7057614

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Coordinates	7057614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H11 Br F6 N P
Calculated formula	C4 H11 Br F6 N P
Title of publication	A high-temperature molecular ferroelastic phase transition and switchable dielectric response in the trimethylbromomethylammonium salt [C4H11NBr] [PF6]
Authors of publication	Chen, Xiao-Gang; Gao, Ji-Xing; Hua, Xiu-Ni; Liao, Wei-Qiang
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	14909
a	6.7385 ± 0.0015 Å
b	12.049 ± 0.002 Å
c	13.301 ± 0.003 Å
α	90°
β	105.32 ± 0.03°
γ	90°
Cell volume	1041.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1415
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2052
Weighted residual factors for all reflections included in the refinement	0.2422
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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