Information card for entry 7153304

Structure parameters

• Formula: C44 H32 N4 O
• Calculated formula: C44 H32 N4 O
• 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: 15.0677 ± 0.0009 Å
• b: 15.0677 ± 0.0009 Å
• c: 13.8543 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3145.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No