Information card for entry 7034360

Structure parameters

• Formula: C6 H18 B5 N O10
• Calculated formula: C6 H18 B5 N O10
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1CCC[N+]1(C)C
• Title of publication: Pentaborate(1-) salts templated by substituted pyrrolidinium cations: synthesis, structural characterization, and modelling of solid-state H-bond interactions by DFT calculations.
• Authors of publication: Beckett, Michael A.; Coles, Simon J.; Davies, R. Andrew; Horton, Peter N.; Jones, Charlotte L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 7032 - 7040
• a: 9.166 ± 0.004 Å
• b: 9.38 ± 0.005 Å
• c: 9.883 ± 0.004 Å
• α: 64.88 ± 0.02°
• β: 75.49 ± 0.03°
• γ: 84.73 ± 0.04°
• Cell volume: 744.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No