Information card for entry 2009098

Structure parameters

• Formula: C13 H14 B N O2
• Calculated formula: C13 H14 B N O2
• SMILES: [B]1(Oc2c(O1)cccc2)(C)[n]1ccc(cc1)C
• Title of publication: 1:1 Adducts of 4-picoline with methylcatecholborane and phenylcatecholborane
• Authors of publication: Clegg, William; Scott, Andrew J.; Souza, Fábio E.S.; Marder, Todd B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1885 - 1888
• a: 16.3206 ± 0.0007 Å
• b: 15.6683 ± 0.0007 Å
• c: 19.3267 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4942.1 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No