Information card for entry 7025335

Structure parameters

• Formula: C6 H18 B5 N O11
• Calculated formula: C6 H18 B5 N O11
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.C1CCC[NH+]1CCO
• Title of publication: Structural (XRD) and thermal (DSC, TGA) and BET analysis of materials derived from non-metal cation pentaborate salts.
• Authors of publication: Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.; Knox, David A.; Timmis, James L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3944 - 3951
• a: 9.0191 ± 0.0002 Å
• b: 17.8062 ± 0.0005 Å
• c: 9.4544 ± 0.0003 Å
• α: 90°
• β: 99.373 ± 0.002°
• γ: 90°
• Cell volume: 1498.07 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No