Information card for entry 4505761

Structure parameters

• Chemical name: 5,15-diphenylporphyrin
• Formula: C32 H22 N4
• Calculated formula: C32 H22 N4
• SMILES: [nH]1c2=Cc3nc(=C(c4[nH]c(C=c5nc(C(=c1cc2)c1ccccc1)cc5)cc4)c1ccccc1)cc3
• 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: 14.5219 ± 0.0009 Å
• b: 16.7635 ± 0.001 Å
• c: 9.6313 ± 0.0006 Å
• α: 90°
• β: 105.455 ± 0.002°
• γ: 90°
• Cell volume: 2259.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No