Information card for entry 4027525

Structure parameters

• Formula: C55 H51 N5 O3
• Calculated formula: C55 H51 N5 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: 14.1239 ± 0.0007 Å
• b: 14.642 ± 0.0006 Å
• c: 16.5327 ± 0.0009 Å
• α: 113.017 ± 0.004°
• β: 96.965 ± 0.004°
• γ: 113.944 ± 0.005°
• Cell volume: 2712.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No