Information card for entry 4504711

Structure parameters

• Common name: 1,7-diammonioheptane octaborate
• Formula: C7 H32 B10 N2 O22
• Calculated formula: C7 H32 B10 N2 O22
• SMILES: [B]12(OB(O)OB(O[B]3(OB(O)OB(O3)O)O)O1)OB(O)OB(O)O2.[NH3+]CCCCCCC[NH3+].B(O)(O)O.B(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: 10.3871 ± 0.001 Å
• b: 10.4899 ± 0.001 Å
• c: 13.5967 ± 0.0013 Å
• α: 67.852 ± 0.002°
• β: 69.177 ± 0.001°
• γ: 79.251 ± 0.002°
• Cell volume: 1280.2 ± 0.2 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: 0.0658
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No