Crystallography Open Database

Information card for entry 4129310

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Coordinates	4129310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Br4 O3
Calculated formula	C20 H18 Br4 O3
Title of publication	Molecular motion, dielectric response, and phase transition of charge-transfer crystals: acquired dynamic and dielectric properties of polar molecules in crystals.
Authors of publication	Harada, Jun; Ohtani, Masaki; Takahashi, Yukihiro; Inabe, Tamotsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	13
Pages of publication	4477 - 4486
a	9.1304 ± 0.0008 Å
b	13.7261 ± 0.0012 Å
c	9.4089 ± 0.0008 Å
α	90°
β	118.597 ± 0.0011°
γ	90°
Cell volume	1035.32 ± 0.16 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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