Information card for entry 7131839

Structure parameters

• Formula: C62 H70 Cl4 N6 O4
• Calculated formula: C61 H69 Cl N6 O4
• Title of publication: Bis(napthobipyrrolyl)methene derived Hexapyrrolic BODIPY as a Single Molecule Helicate with Near Infrared Emission
• Authors of publication: Sahoo, Sipra Sucharita; Panda, Pradeepta
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 16.345 ± 0.002 Å
• b: 29.544 ± 0.003 Å
• c: 13.7892 ± 0.0017 Å
• α: 90°
• β: 117.007 ± 0.005°
• γ: 90°
• Cell volume: 5932.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No