Information card for entry 4342515

Structure parameters

• Formula: C91 H53 Br8 F20 N9 O7
• Calculated formula: C91 H53 Br8 F20 N9 O7
• SMILES: c12C(=c3ccc(C(c4ccc(C(=O)OC)cc4)=c4ccc(=C(c5c(c(c(c(c5F)F)F)F)F)c5c(c(c(c(c(c1Br)Br)[nH]2)[nH]5)Br)Br)[nH]4)n3)c1c(c(c(c(c1F)F)F)F)F.c1c2C(=c3c(c(c(c4c(c(c(C(=c5ccc(=C(c(c1)[nH]2)c1ccc(cc1)C(=O)OC)[nH]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)Br)Br)n3)Br)Br)c1c(c(c(c(c1F)F)F)F)F.C1(=O)CCCN1C.C1CCCO1.C1CCCO1
• 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: 14.016 ± 0.003 Å
• b: 16.678 ± 0.004 Å
• c: 20.834 ± 0.005 Å
• α: 68.062 ± 0.004°
• β: 80.632 ± 0.005°
• γ: 80.816 ± 0.005°
• Cell volume: 4431.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1144
• 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: No
• Has Fobs: No