Information card for entry 2007931

Structure parameters

• Chemical name: 4-methylpyridinium bis(pyrocatecholato-O,O')borate
• Formula: C18 H16 B N O4
• Calculated formula: C18 H16 B N O4
• SMILES: [B-]12(Oc3c(O1)cccc3)Oc1c(O2)cccc1.[nH+]1ccc(cc1)C
• Title of publication: Salts of the Bis(catecholato)borate Anion with Organic Cations
• Authors of publication: Clegg, William; Scott, Andrew J.; Lawlor, Fiona J.; Norman, Nicholas C.; Marder, Todd B.; Dai, Chaoyang; Nguyen, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1875 - 1880
• a: 11.6469 ± 0.0014 Å
• b: 10.9779 ± 0.0014 Å
• c: 13.5215 ± 0.0017 Å
• α: 90°
• β: 112.482 ± 0.003°
• γ: 90°
• Cell volume: 1597.4 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.07
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No