Information card for entry 4021988

Structure parameters

• Chemical name: 5-(2,6-di(phenylazo)-phenyl)-10,15,20-tri(2,4,6- trimethoxyphenyl)-porphyrin-acetonitrile-zinc(ii) acetonitrile solute
• Formula: C71.5 H63.75 N11.25 O9 Zn
• Calculated formula: C71.51 H62.01 N11.26 O9 Zn
• Title of publication: Synthesis and Characterization of Azobenzene-Confined Porphyrins
• Authors of publication: Maike V. Peters; Richard Goddard; Stefan Hecht
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7846 - 7849
• a: 16.481 ± 0.002 Å
• b: 27.466 ± 0.004 Å
• c: 14.888 ± 0.002 Å
• α: 90°
• β: 103.509 ± 0.006°
• γ: 90°
• Cell volume: 6552.8 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1676
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No