Information card for entry 2212040

Structure parameters

• Chemical name: butylammonium 1,3,5,7,9,11-hexaoxa-2,4,8,10-tetrabora-6-boroniaspiro[5.5]undecane- 2,4,8,10-tetraol
• Formula: C4 H16 B5 N O10
• Calculated formula: C4 H16 B5 N O10
• SMILES: B1(O)OB(O)O[B-]2(O1)OB(OB(O2)O)O.[NH3+]CCCC
• Title of publication: Butylammonium tetrahydroxopentaborate
• Authors of publication: Chun-Yang Pan; Guo-Ming Wang; Shou-Tian Zheng; Guo-Yu Yang
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: i45 - i47
• a: 9.4025 ± 0.0003 Å
• b: 13.6395 ± 0.0005 Å
• c: 10.5395 ± 0.0004 Å
• α: 90°
• β: 91.956 ± 0.002°
• γ: 90°
• Cell volume: 1350.85 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No