Information card for entry 4505769

Structure parameters

• Chemical name: 5,15-bis(4-cyanophenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin, chloroform solvate (1/2)
• Formula: C64 H78 Cl6 N6
• Calculated formula: C64 H78 Cl6 N6
• Title of publication: Molecular Conformation and Intermolecular Interactions in the Crystal Structures of Free-Base 5,15-Diarylporphyrins
• Authors of publication: Bond, Andrew D.; Feeder, Neil; Redman, James E.; Teat, Simon J.; Sanders, Jeremy K. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 27
• a: 6.981 ± 0.0003 Å
• b: 14.874 ± 0.001 Å
• c: 15.408 ± 0.001 Å
• α: 107.095 ± 0.003°
• β: 98.703 ± 0.004°
• γ: 92.845 ± 0.004°
• Cell volume: 1504.08 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No