Information card for entry 2018539

Structure parameters

• Chemical name: [5-(2-formylphenyl)-10,15,20-triphenylporphyrinato]nickel(II)
• Formula: C45 H28 N4 Ni O
• Calculated formula: C45 H28 N4 Ni O
• Title of publication: An example of the refinement of positional disorder modeled as compositional disorder in [5-(2-formylphenyl)-10,15,20-triphenylporphyrinato]nickel(II)
• Authors of publication: Spencer, Lara C.; Yao, Shu A.; Berry, John F.; Guzei, Ilia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m197 - m199
• a: 15.6514 ± 0.0005 Å
• b: 15.6514 ± 0.0005 Å
• c: 13.06 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3199.26 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes