Information card for entry 7155948

Structure parameters

• Formula: C45 H39 N
• Calculated formula: C45 H39 N
• SMILES: n1(c(c(c2c1c1c(c3c2ccc(c3)C)cc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)Cc1ccccc1.c1ccccc1
• Title of publication: Photochemical and oxidative cyclisation of tetraphenylpyrroles
• Authors of publication: Ferguson, Jayne L.; Squire, Marie A.; Fitchett, Christopher M.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.95712 ± 0.00011 Å
• b: 24.7533 ± 0.0005 Å
• c: 22.292 ± 0.0004 Å
• α: 90°
• β: 94.0305 ± 0.0017°
• γ: 90°
• Cell volume: 3279.01 ± 0.11 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No