Information card for entry 7055536

Structure parameters

• Formula: C29 H20 B Cl2 N3 O2
• Calculated formula: C29 H20 B Cl2 N3 O2
• SMILES: [B]1(c2ccccc2)(c2ccccc2)N2C(=O)c3ccccc3C2=NC2c3ccccc3C(=O)[N]1=2.C(Cl)Cl
• 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: 8.7931 ± 0.0011 Å
• b: 10.5963 ± 0.0013 Å
• c: 13.5308 ± 0.0018 Å
• α: 78.771 ± 0.005°
• β: 86.503 ± 0.006°
• γ: 84.592 ± 0.006°
• Cell volume: 1229.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No