Information card for entry 7156455

Structure parameters

• Chemical name: DL5TtPP
• Formula: C70 H78 N4 O4
• Calculated formula: C70 H78 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: 14.492 ± 0.003 Å
• b: 17.096 ± 0.003 Å
• c: 17.259 ± 0.004 Å
• α: 63.01 ± 0.03°
• β: 80.01 ± 0.03°
• γ: 72.54 ± 0.03°
• Cell volume: 3631.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.2349
• Residual factor for significantly intense reflections: 0.1578
• Weighted residual factors for significantly intense reflections: 0.3651
• Weighted residual factors for all reflections included in the refinement: 0.3934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No