Information card for entry 7156460

Structure parameters

• Chemical name: oDL3tTtPP
• Formula: C69 H74 Cl6 N4 O5
• Calculated formula: C69 H65 Cl6 N4 O5
• 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: 13.8646 ± 0.0009 Å
• b: 15.0707 ± 0.001 Å
• c: 16.8583 ± 0.0011 Å
• α: 109.209 ± 0.006°
• β: 103.622 ± 0.006°
• γ: 95.483 ± 0.005°
• Cell volume: 3174.9 ± 0.4 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: 0.1372
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No