Information card for entry 2009099

Structure parameters

• Formula: C18 H16 B N O2
• Calculated formula: C18 H16 B N O2
• SMILES: [B]1(Oc2c(O1)cccc2)([n]1ccc(cc1)C)c1ccccc1
• 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: 9.729 ± 0.0013 Å
• b: 10.3311 ± 0.0014 Å
• c: 15.589 ± 0.002 Å
• α: 91.087 ± 0.003°
• β: 106.477 ± 0.003°
• γ: 94.123 ± 0.003°
• Cell volume: 1497.4 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No