Crystallography Open Database

Information card for entry 7239618

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Coordinates	7239618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br2 N2 O4
Calculated formula	C18 H14 Br2 N2 O4
Title of publication	Coexistence of normal and inverse deuterium isotope effects in a phase-transition sequence of organic ferroelectrics
Authors of publication	Horiuchi, Sachio; Ishibashi, Shoji; Kobayashi, Kensuke; Kumai, Reiji
Journal of publication	RSC Advances
Year of publication	2019
Journal volume	9
Journal issue	68
Pages of publication	39662
a	4.8779 ± 0.0002 Å
b	8.1042 ± 0.0003 Å
c	11.8636 ± 0.0007 Å
α	108.473 ± 0.0013°
β	91.2897 ± 0.0017°
γ	98.2241 ± 0.0015°
Cell volume	439.09 ± 0.04 Å³
Cell temperature	360 K
Ambient diffraction temperature	360 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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