Information card for entry 4038917

Structure parameters

• Formula: C36 H48 N4 O2
• Calculated formula: C36 H48 N4 O2
• Title of publication: Stepwise Reduction of Octaethyl-β,β′-dioxochlorin Isomers: Access to Structurally and Electronically Diverse Hydroporphyrins
• Authors of publication: Chaudhri, Nivedita; Zeller, Matthias; Brückner, Christian
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 8.6099 ± 0.0004 Å
• b: 13.0696 ± 0.0005 Å
• c: 15.3288 ± 0.0006 Å
• α: 75.546 ± 0.002°
• β: 85.851 ± 0.002°
• γ: 73.985 ± 0.002°
• Cell volume: 1605.48 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No