Information card for entry 4027528

Structure parameters

• Formula: C52 H44 Cl6 N4 O3
• Calculated formula: C52 H44 Cl6 N4 O3
• Title of publication: DDQ-Supported Alkoxylation of 2-Aza-21-carbaporphyrin and Noncatalyzed Transetherification of Its 3,21-Dialkoxy Derivatives
• Authors of publication: Xiaofang Li; Bin Liu; Xin Xu; Piotr J. Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8206 - 8219
• a: 12.5499 ± 0.0007 Å
• b: 29.401 ± 0.0015 Å
• c: 12.8567 ± 0.0007 Å
• α: 90°
• β: 92.946 ± 0.005°
• γ: 90°
• Cell volume: 4737.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1874
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No