Information card for entry 7153301

Structure parameters

• Formula: C60.62 H62.62 Cl13.86 N4 O16
• Calculated formula: C60.621 H62.621 Cl13.863 N4 O16
• Title of publication: Syntheses, structures, modification, and optical properties of meso-tetraaryl-2,3-dimethoxychlorin, and two isomeric meso-tetraaryl-2,3,12,13-tetrahydroxybacteriochlorins.
• Authors of publication: Samankumara, Lalith P.; Zeller, Matthias; Krause, Jeanette A.; Brückner, Christian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1951 - 1965
• a: 11.6873 ± 0.0009 Å
• b: 15.6713 ± 0.0012 Å
• c: 22.2525 ± 0.0017 Å
• α: 69.929 ± 0.001°
• β: 82.079 ± 0.001°
• γ: 72.136 ± 0.001°
• Cell volume: 3641.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No