Information card for entry 4029242

Structure parameters

• Formula: C49 H34 N4 O
• Calculated formula: C49 H34 N4 O
• Title of publication: Regioselective Internal Carbonylation of the 2-Aza-21-carbaporphyrin: Access to Configurationally Stable Chiral Porphyrinoids.
• Authors of publication: Liu, Bin; Li, Xiaofang; Maciołek, Justyna; Stępień, Marcin; Chmielewski, Piotr J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 3129 - 3139
• a: 14.5162 ± 0.0012 Å
• b: 8.5913 ± 0.001 Å
• c: 15.467 ± 0.0014 Å
• α: 90°
• β: 94.824 ± 0.007°
• γ: 90°
• Cell volume: 1922.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1543
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No