Information card for entry 7034358

Structure parameters

• Formula: C4 H14 B5 N O10
• Calculated formula: C4 H14 B5 N O10
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1CCC[NH2+]1
• 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: 8.8681 ± 0.0005 Å
• b: 8.882 ± 0.0006 Å
• c: 9.634 ± 0.0006 Å
• α: 77.006 ± 0.005°
• β: 75.896 ± 0.005°
• γ: 64.32 ± 0.005°
• Cell volume: 657.07 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No