Information card for entry 1503727

Structure parameters

• Formula: C50 H53 Br N2 O4
• Calculated formula: C49.9398 H52.8193 Br0.9375 N2 O3.93975
• Title of publication: adj-Diazuliporphyrins, a new family of dicarbaporphyrinoids with unprecedented mesoionic characteristics.
• Authors of publication: Zhang, Zhenjun; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 101 - 104
• a: 18.367 ± 0.004 Å
• b: 21.913 ± 0.004 Å
• c: 23.727 ± 0.005 Å
• α: 76.289 ± 0.003°
• β: 78.954 ± 0.003°
• γ: 65.989 ± 0.003°
• Cell volume: 8426 ± 3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.4051
• Residual factor for significantly intense reflections: 0.1696
• Weighted residual factors for significantly intense reflections: 0.4109
• Weighted residual factors for all reflections included in the refinement: 0.5022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No