Information card for entry 1501730

Structure parameters

• Formula: C5 H17 B5 N2 O10
• Calculated formula: C5 H17 B5 N2 O10
• Title of publication: Charge density analysis of a pentaborate ion in an ammonium borate: toward the understanding of topological features in borate minerals.
• Authors of publication: Hathwar, Venkatesha R.; Paul, Avijit Kumar; Natarajan, Srinivasan; Row, Tayur N Guru
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 45
• Pages of publication: 12818 - 12825
• a: 9.5031 ± 0.0004 Å
• b: 14.1216 ± 0.0007 Å
• c: 10.4957 ± 0.0005 Å
• α: 90°
• β: 90.586 ± 0.003°
• γ: 90°
• Cell volume: 1408.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.043
• RFsqd: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No