Information card for entry 1502248

Structure parameters

• Chemical name: 3-(4-methoxyphenyl)-2,2-diphenyl-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide
• Formula: C26 H22 B N O2
• Calculated formula: C26 H22 B N O2
• SMILES: O1[B]([N](=Cc2ccccc12)c1ccc(OC)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Facile synthesis of highly fluorescent Boranil complexes.
• Authors of publication: Frath, Denis; Azizi, Sébastien; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3414 - 3417
• a: 8.9782 ± 0.0006 Å
• b: 10.5876 ± 0.0007 Å
• c: 12.1442 ± 0.0008 Å
• α: 73.134 ± 0.005°
• β: 83.769 ± 0.006°
• γ: 71.394 ± 0.005°
• Cell volume: 1046.84 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No