Information card for entry 7156456

Structure parameters

• Chemical name: oDL2cTtPP
• Formula: C64 H66 N4 O4
• Calculated formula: C64 H66 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: 18.3696 ± 0.0016 Å
• b: 18.3696 ± 0.0016 Å
• c: 21.91 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7393.4 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No