Information card for entry 7155946

Structure parameters

• Formula: C35 H25 N
• Calculated formula: C35 H25 N
• SMILES: n1(c(c(c2c1c1c(c3c2cccc3)cccc1)c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 10.1062 ± 0.0002 Å
• b: 13.119 ± 0.0003 Å
• c: 18.1079 ± 0.0004 Å
• α: 90°
• β: 97.158 ± 0.002°
• γ: 90°
• Cell volume: 2382.09 ± 0.09 ų
• Cell temperature: 287.84 ± 0.1 K
• Ambient diffraction temperature: 287.84 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No