Information card for entry 7239611

Structure parameters

• Formula: C16 H10 I2 N2 O4
• Calculated formula: C16 H10 I2 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: 8.3748 ± 0.0002 Å
• b: 9.6561 ± 0.0002 Å
• c: 11.1482 ± 0.0007 Å
• α: 102.586 ± 0.0007°
• β: 100.651 ± 0.0007°
• γ: 107.601 ± 0.0007°
• Cell volume: 807.64 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.68691 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No