Information card for entry 4026590

Structure parameters

• Formula: C39 H12 F15 N5
• Calculated formula: C39 H12 F15 N5
• SMILES: c12ccc(=C(c3ccc(C(=c4c5c(c[nH]4)c(c4c5n2cc4)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)[nH]3)c2c(c(c(c(c2F)F)F)F)F)n1.CC#N
• Title of publication: C-Fused Norrole: A Fused Corrole Isomer Bearing a N,C-Linked Bipyrrole Unit
• Authors of publication: Motoki Toganoh; Yasunori Kawabe; Hiroyuki Furuta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7618 - 7622
• a: 14.206 ± 0.018 Å
• b: 8.077 ± 0.01 Å
• c: 29.35 ± 0.04 Å
• α: 90°
• β: 104.131 ± 0.012°
• γ: 90°
• Cell volume: 3266 ± 7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3171
• Weighted residual factors for all reflections included in the refinement: 0.3758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No