Information card for entry 7156454

Structure parameters

• Chemical name: oDL4tTtPP
• Formula: C68 H76 N4 O4
• Calculated formula: C68 H75 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: 14.617 ± 0.0015 Å
• b: 14.7467 ± 0.0011 Å
• c: 16.7737 ± 0.0016 Å
• α: 103.061 ± 0.007°
• β: 96.845 ± 0.008°
• γ: 96.377 ± 0.007°
• Cell volume: 3461.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.3181
• Weighted residual factors for all reflections included in the refinement: 0.378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No