Information card for entry 7156459

Structure parameters

• Chemical name: oDL5tTtPP
• Formula: C71 H78 Cl3 N4 O4
• Calculated formula: C71 H78 Cl3 N4 O4
• 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: 14.0704 ± 0.0007 Å
• b: 15.4579 ± 0.0008 Å
• c: 16.7918 ± 0.0007 Å
• α: 94.439 ± 0.004°
• β: 104.38 ± 0.004°
• γ: 95.483 ± 0.004°
• Cell volume: 3502.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No