Information card for entry 4021834

Structure parameters

• Common name: chlorin45
• Formula: C45 H36 F3 N7 O6
• Calculated formula: C45 H36 F3 N7 O6
• Title of publication: Synthesis of Locked meso-β-Substituted Chlorins via 1,3-Dipolar Cycloaddition
• Authors of publication: Michał Gałȩzowski; Daniel T. Gryko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5942 - 5950
• a: 33.411 ± 0.004 Å
• b: 7.6918 ± 0.0006 Å
• c: 32.527 ± 0.005 Å
• α: 90°
• β: 93.011 ± 0.004°
• γ: 90°
• Cell volume: 8347.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No