Information card for entry 7155947

Structure parameters

• Formula: C39 H33 N
• Calculated formula: C39 H33 N
• SMILES: N1=C(C(c2c1c1c(c3c2ccc(c3)C)cc(cc1)C)(c1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C
• 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: 10.2655 ± 0.0005 Å
• b: 11.633 ± 0.0005 Å
• c: 12.7175 ± 0.0006 Å
• α: 109.469 ± 0.004°
• β: 101.265 ± 0.004°
• γ: 91.218 ± 0.004°
• Cell volume: 1398.14 ± 0.12 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No