Information card for entry 4342513

Structure parameters

• Formula: C43 H26 F10 N4 O3
• Calculated formula: C43 H26 F10 N4 O3
• SMILES: Fc1c(C2=c3[nH]c(=C(c4ccc(cc4)C(=O)OC)c4nc(=C(c5[nH]c(c6[nH]c2cc6)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)cc3)c(F)c(F)c(F)c1F.O1CCCC1
• Title of publication: Photophysical Properties of β-Substituted Free-Base Corroles.
• Authors of publication: Lemon, Christopher M.; Halbach, Robert L.; Huynh, Michael; Nocera, Daniel G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2713 - 2725
• a: 14.769 ± 0.005 Å
• b: 8.526 ± 0.003 Å
• c: 29.042 ± 0.011 Å
• α: 90°
• β: 100.321 ± 0.005°
• γ: 90°
• Cell volume: 3598 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No