Information card for entry 7208615

Structure parameters

• Formula: C12 H28 Ba N2 O12
• Calculated formula: C12 H28 Ba N2 O12
• Title of publication: The first example of a molecule-based ferroelectric with barium cation: catena-(μ2-nitrito-O,O)-bi-aqua-(18-crown-6)-barium nitrite
• Authors of publication: Fu, Da-Wei; Zhang, Yi; Cai, Hong-Ling; Zhu, Hao-miao; Chen, Xue-yuan; Xiong, Ren-Gen
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 34
• Pages of publication: 17525
• a: 17.573 ± 0.004 Å
• b: 17.51 ± 0.004 Å
• c: 6.8305 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2101.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No