Information card for entry 2203898

Structure parameters

• Formula: C24 H22 B N O6
• Calculated formula: C24 H22 B N O6
• SMILES: c12ccccc1O[B-]1(O2)Oc2ccccc2O1.Cc1cc[nH+]cc1.c1(ccccc1O)O
• Title of publication: 4-Methylpyridinium bis(pyrocatecholato-κ^2^<i>O,O</i>')borate catechol solvate
• Authors of publication: R. Angharad Baber; Jonathan P. H. Charmant; Jonathan D. Moore; Nicholas C. Norman; A. Guy Orpen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1140 - o1142
• a: 10.0007 ± 0.0014 Å
• b: 12.9573 ± 0.0017 Å
• c: 16.396 ± 0.003 Å
• α: 90°
• β: 96.872 ± 0.011°
• γ: 90°
• Cell volume: 2109.4 ± 0.6 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes