Information card for entry 7055534

Structure parameters

• Formula: C28 H20 B N5
• Calculated formula: C28 H20 B N5
• SMILES: [B]1(c2ccccc2)(c2ccccc2)N2C(c3ccccc3C2=NC2c3ccccc3C([N]1=2)=N)=N
• Title of publication: Boron templated synthesis of a BODIPY analogue from a phthalocyanine precursor
• Authors of publication: Crandall, Laura A.; Rhoda, Hannah M.; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5675
• a: 16.5717 ± 0.001 Å
• b: 22.3081 ± 0.0013 Å
• c: 11.7698 ± 0.0007 Å
• α: 90°
• β: 99.701 ± 0.004°
• γ: 90°
• Cell volume: 4288.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No