Information card for entry 7156463

Structure parameters

• Chemical name: oDL3cTtPP
• Formula: C66 H70 N4 O4
• Calculated formula: C66 H70 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: 16.2769 ± 0.0018 Å
• b: 18.6656 ± 0.0014 Å
• c: 19.3939 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5892.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.28
• Weighted residual factors for all reflections included in the refinement: 0.3139
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No