Information card for entry 7154506

Structure parameters

• Formula: C46 H15 F18 N5 O
• Calculated formula: C46 H15 F18 N5 O
• SMILES: Fc1c(F)c(F)c(F)c2c1O[C@H]1[C@@H]3C4=C(c5[nH]c(C(=C6N=C(C(=c7[nH]c(=C2C1=N4)cc7)c1c(F)c(F)c(F)c(F)c1F)C=C6)c1c(F)c(F)c(F)c(F)c1F)cc5)c1c(N(C3)C)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(F)c2c1O[C@@H]1[C@H]3C4=C(c5[nH]c(C(=C6N=C(C(=c7[nH]c(=C2C1=N4)cc7)c1c(F)c(F)c(F)c(F)c1F)C=C6)c1c(F)c(F)c(F)c(F)c1F)cc5)c1c(N(C3)C)c(F)c(F)c(F)c1F
• Title of publication: Isoxazolidine-fused meso-tetraarylchlorins as key tools for the synthesis of mono- and bis-annulated chlorins.
• Authors of publication: Aguiar, António; Leite, Andreia; Silva, André M N; Tomé, Augusto C; Cunha-Silva, Luís; de Castro, Baltazar; Rangel, Maria; Silva, Ana M. G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7131 - 7135
• a: 16.142 ± 0.002 Å
• b: 16.546 ± 0.002 Å
• c: 18.655 ± 0.002 Å
• α: 72.9 ± 0.007°
• β: 88.417 ± 0.007°
• γ: 85.613 ± 0.006°
• Cell volume: 4748.2 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No