Information card for entry 7239610

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: 8.824 ± 0.002 Å
• b: 9.767 ± 0.002 Å
• c: 12.01 ± 0.003 Å
• α: 97.017 ± 0.0016°
• β: 104.879 ± 0.003°
• γ: 115.3 ± 0.003°
• Cell volume: 872 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0472
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No