Information card for entry 7034361

Structure parameters

• Formula: C5 H17 B5 N O11.5
• Calculated formula: C5 H17 B5 N O11.5
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1CC[C@@H](CO)[NH2+]1.O
• 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: 9.1164 ± 0.0005 Å
• b: 9.1691 ± 0.0005 Å
• c: 9.5532 ± 0.0007 Å
• α: 75.798 ± 0.005°
• β: 69.608 ± 0.004°
• γ: 82.611 ± 0.005°
• Cell volume: 724.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No