Information card for entry 2218804

Structure parameters

• Common name: Benzamidinium tetrahydropentaborate sesquihydrate
• Chemical name: benzamidinium 3,3',5,5'-tetrahydroxy-1,1'-spirobi[2,4,6-trioxa-1,3,5-triboracyclohexane](1-) 1.5-hydrate
• Formula: C7 H16 B5 N2 O11.5
• Calculated formula: C7 H16 B5 N2 O11.5
• SMILES: [B]12(OB(O)OB(O)O1)OB(O)OB(O)O2.[NH2+]=C(N)c1ccccc1.O.O
• Title of publication: Benzamidinium tetrahydropentaborate sesquihydrate
• Authors of publication: Portalone, Gustavo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1282 - o1283
• a: 8.22314 ± 0.00019 Å
• b: 10.7814 ± 0.0002 Å
• c: 19.1997 ± 0.0003 Å
• α: 75.9475 ± 0.0011°
• β: 85.4458 ± 0.0016°
• γ: 73.6979 ± 0.0013°
• Cell volume: 1584.74 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes