Information card for entry 4505767

Structure parameters

• Chemical name: 5,15-bis(3-hydroxyphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin
• Formula: C60 H78 N4 O2
• Calculated formula: C60 H78 N4 O2
• SMILES: c12=Cc3c(c(c(C(=c4c(c(c(n4)C=c4c(c(c(=C(c(n2)c(c1CCCCCC)C)c1cccc(O)c1)[nH]4)C)CCCCCC)CCCCCC)C)c1cccc(O)c1)[nH]3)C)CCCCCC
• 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: 10.053 ± 0.002 Å
• b: 14.64 ± 0.003 Å
• c: 9.551 ± 0.002 Å
• α: 92.8 ± 0.01°
• β: 104.13 ± 0.02°
• γ: 72.38 ± 0.01°
• Cell volume: 1298.7 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1536
• Residual factor for significantly intense reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No