Information card for entry 7156457

Structure parameters

• Chemical name: oDL5cTtPP
• Formula: C141 H157 Cl3 N8 O8
• Calculated formula: C141 H157 Cl3 N8 O8
• Title of publication: Geometric deconstruction of core and electron activation of a π-system in a series of deformed porphyrins: mimics of heme.
• Authors of publication: Liu, Qiuhua; Zhang, Jinjin; Tang, Min; Yang, Yan; Zhang, Jian; Zhou, Zaichun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 7725 - 7736
• a: 15.6212 ± 0.0004 Å
• b: 31.4079 ± 0.0012 Å
• c: 25.8937 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12704.2 ± 0.7 ų
• Cell temperature: 124 ± 3 K
• Ambient diffraction temperature: 124 ± 3 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No