Information card for entry 7228514

Structure parameters

• Formula: C6 H14 Be3 N4 O12 P4
• Calculated formula: C6 H14 Be3 N4 O12 P4
• SMILES: c1[nH]cc[nH+]1.O=P([O-])[O-].[Be+2].[O-]P(=O)[O-].[Be+2].c1[nH]cc[nH+]1.[O-]P(=O)[O-].[Be+2].[O-]P(=O)[O-]
• Title of publication: Construction of Hydrothermally Stable Beryllium Phosphite Open-Frameworks with High Proton Conductivity
• Authors of publication: Zhang, Qinghua; Wang, Kangcai; Jin, Yunhe; Jiang, Linhai; Wang, Zhi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.4886 ± 0.0007 Å
• b: 13.8218 ± 0.001 Å
• c: 13.2987 ± 0.001 Å
• α: 90°
• β: 100.092 ± 0.004°
• γ: 90°
• Cell volume: 1717.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No