Information card for entry 2203524

Structure parameters

• Chemical name: 5,10,15,20-Tetraphenylporphyrindiium dichloride diacetonitrile monohydrate
• Formula: C48 H40 Cl2 N6 O
• Calculated formula: C48 H40 Cl2 N6 O
• SMILES: c1cc2=C(c3ccccc3)c3[nH]c(cc3)C(=c3[nH+]c(C(=c4[nH]c(=C(c1[nH+]2)c1ccccc1)cc4)c1ccccc1)cc3)c1ccccc1.N#CC.[Cl-].[Cl-].O.N#CC
• Title of publication: Synchrotron study of a fully protonated tetraphenyl porphyrin
• Authors of publication: Larsen, Frank B.; Hansen, Flemming G.; McKenzie, Christine J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o497 - o499
• a: 18.975 ± 0.004 Å
• b: 25.92 ± 0.005 Å
• c: 8.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4046.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.69 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes