Crystallography Open Database

Information card for entry 7130006

Preview

Coordinates	7130006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H59 B2 F8 N3 O12
Calculated formula	C29 H59 B2 F8 N3 O12
Title of publication	[(Histamine)(18-crown-6)<sub>2</sub>][BF<sub>4</sub>]<sub>2</sub> is a high-temperature piezoelectric.
Authors of publication	Li, Yi-Rong; Zhang, Yun-Fang; Tang, Yuan-Yuan; Zhang, Han-Yue
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	33
Pages of publication	5148 - 5151
a	12.9702 ± 0.0002 Å
b	8.55111 ± 0.00017 Å
c	19.0278 ± 0.0004 Å
α	90°
β	97.3886 ± 0.0017°
γ	90°
Cell volume	2092.84 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.3067
Weighted residual factors for all reflections included in the refinement	0.3255
Goodness-of-fit parameter for all reflections included in the refinement	1.29
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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