Information card for entry 7035091

Structure parameters

• Formula: C111 H96 B3 N9
• Calculated formula: C111 H96 B3 N9
• SMILES: [B]1([N](=C(c2cc(cc(c2)C2=[N]([B](N(C(=N2)c2ccc(cc2)C)c2ccc(cc2)C)(c2ccccc2)c2ccccc2)c2ccc(cc2)C)C2=NC(=[N]([B](N2c2ccc(cc2)C)(c2ccccc2)c2ccccc2)c2ccc(cc2)C)c2ccc(cc2)C)N=C(N1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Fluorescent benzene-centered mono-, bis- and tris-triazapentadiene-boron complexes.
• Authors of publication: Glotzbach, Christoph; Gödeke, Nadine; Fröhlich, Roland; Daniliuc, Constantin-Gabriel; Saito, Shohei; Yamaguchi, Shigehiro; Würthwein, Ernst-Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9659 - 9671
• a: 14.8875 ± 0.0009 Å
• b: 20.1518 ± 0.0013 Å
• c: 32.0673 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9620.5 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2002
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No