Information card for entry 4023211

Structure parameters

• Formula: C118 H110 Cl4 N10 Ni2 O3
• Calculated formula: C118 H110 Cl4 N10 Ni2 O3
• Title of publication: Nonaromatic Corroles: Regioselectivity of Electrophilic Substitution
• Authors of publication: Romain Ruppert; Christophe Jeandon; Henry J. Callot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 694 - 700
• a: 17.642 ± 0.0004 Å
• b: 16.1 ± 0.0004 Å
• c: 18.234 ± 0.0005 Å
• α: 90°
• β: 90.023 ± 0.001°
• γ: 90°
• Cell volume: 5179.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No