Information card for entry 4504712

Structure parameters

• Common name: 1,8-diammoniooctane bispentaborate
• Formula: C8 H30 B10 N2 O20
• Calculated formula: C8 H30 B10 N2 O20
• SMILES: C(CCCCCCC[NH3+])[NH3+].B1(O)O[B]2(OB(O)O1)OB(O)OB(O2)O.[B]12(OB(O)OB(O1)O)OB(O)OB(O2)O
• Title of publication: Structures of Self-Assembled Nonmetal Borates Derived from α,ω-Diaminoalkanes
• Authors of publication: Visi, Mandana Z.; Knobler, Carolyn B.; Owen, Jonathan J.; Khan, M. Ishaque; Schubert, David M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 538
• a: 9.238 ± 0.002 Å
• b: 14.138 ± 0.003 Å
• c: 10.401 ± 0.003 Å
• α: 90°
• β: 92.034 ± 0.004°
• γ: 90°
• Cell volume: 1357.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No