Information card for entry 4038914

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: 16.1303 ± 0.0007 Å
• b: 11.074 ± 0.0005 Å
• c: 17.9593 ± 0.0008 Å
• α: 90°
• β: 97.4689 ± 0.0017°
• γ: 90°
• Cell volume: 3180.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No