Information card for entry 2216153

Structure parameters

• Chemical name: ammonium catena-[monoboro-mono-dihydrogendiborate-monohydrogenphosphate] hemihydrate
• Formula: B3 H8 N O9.5 P
• Calculated formula: B3 H7 N O9.5 P
• SMILES: P(=O)(O)(O[B]1(OB(O)OB(O1)O)OP(=O)(O)OB1OB(OB(O1)O)O)[O].[NH4+].O.[NH4+].O
• Title of publication: (NH~4~)[B~3~PO~6~(OH)~3~].0.5H~2~O
• Authors of publication: Liu, Wei; Zhao, Jingtai
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: i85 - i85
• a: 4.3665 ± 0.0002 Å
• b: 9.368 ± 0.0004 Å
• c: 10.8267 ± 0.0008 Å
• α: 81.532 ± 0.009°
• β: 85.369 ± 0.009°
• γ: 83.641 ± 0.008°
• Cell volume: 434.41 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0395
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No