Crystallography Open Database

Information card for entry 4110106

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Structure parameters

Common name	Phenazine-Bromanilicacid
Chemical name	Phenazine-Bromanilicacid
Formula	C18 H10 Br2 N2 O4
Calculated formula	C18 H10 Br2 N2 O4
SMILES	BrC1=C(O)C(=O)C(=C(O)C1=O)Br.n1c2ccccc2nc2ccccc12
Title of publication	Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics
Authors of publication	Reiji Kumai; Sachio Horiuchi; Hajime Sagayama; Taka-hisa Arima; Masashi Watanabe; Yukio Noda; Yoshinori Tokura
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12920 - 12921
a	12.371 ± 0.004 Å
b	3.845 ± 0.003 Å
c	17.342 ± 0.005 Å
α	90°
β	107.74 ± 0.02°
γ	90°
Cell volume	785.7 ± 0.7 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.2453 Å
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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