Information card for entry 7154505

Structure parameters

• Formula: C46 H15 F20 N5 O
• Calculated formula: C46 H15 F20 N5 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C1=c2[nH]c(=C(c3c(F)c(F)c(F)c(F)c3F)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(C(=C5N=C1[C@H]1[C@@H]5CN(O1)C)c1c(F)c(F)c(F)c(F)c1F)cc4)C=C3)cc2.Fc1c(c(F)c(F)c(F)c1F)C1=c2[nH]c(=C(c3c(F)c(F)c(F)c(F)c3F)C3=NC(=C(c4c(F)c(F)c(F)c(F)c4F)c4[nH]c(C(=C5N=C1[C@@H]1[C@H]5CN(O1)C)c1c(F)c(F)c(F)c(F)c1F)cc4)C=C3)cc2
• 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: 12.8835 ± 0.0011 Å
• b: 13.3978 ± 0.0011 Å
• c: 15.0065 ± 0.0012 Å
• α: 74.581 ± 0.004°
• β: 88.333 ± 0.004°
• γ: 85.714 ± 0.004°
• Cell volume: 2490 ± 0.4 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: 0.092
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1585
• 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