Information card for entry 4302046

Structure parameters

• Formula: C79 H56 Cl N8 Ni
• Calculated formula: C79 H42 Cl N8 Ni
• Title of publication: Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free Base Porphyrins and Their Metal Complexes
• Authors of publication: P. Bhyrappa; C. Arunkumar; B. Varghese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3954 - 3965
• a: 14.1775 ± 0.0007 Å
• b: 15.642 ± 0.0007 Å
• c: 16.0408 ± 0.0008 Å
• α: 65.001 ± 0.002°
• β: 82.372 ± 0.002°
• γ: 74.191 ± 0.002°
• Cell volume: 3101.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No