Information card for entry 4504716

Structure parameters

• Common name: 1,12-diammoniododecane bispentaborate tetrahydrate
• Formula: C12 H46 B10 N2 O24
• Calculated formula: C12 H46 B10 N2 O24
• SMILES: [B]12(OB(OB(O1)O)O)OB(O)OB(O2)O.C(CCCCCCCCCCC[NH3+])[NH3+].O.O.[B]12(OB(O)OB(O1)O)OB(O)OB(O2)O.O.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: 7.2943 ± 0.0005 Å
• b: 9.8545 ± 0.0007 Å
• c: 11.6668 ± 0.0008 Å
• α: 94.587 ± 0.001°
• β: 97.809 ± 0.001°
• γ: 91.581 ± 0.001°
• Cell volume: 827.56 ± 0.1 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: 0.0405
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No