Information card for entry 7034359

Structure parameters

• Formula: C6.5 H19 B5 N O10.5
• Calculated formula: C6.5 H19 B5 N O10.5
• 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: 14.496 ± 0.003 Å
• b: 11.64 ± 0.002 Å
• c: 18.255 ± 0.004 Å
• α: 90°
• β: 107.2 ± 0.004°
• γ: 90°
• Cell volume: 2942.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No