Information card for entry 2236892

Structure parameters

• Chemical name: 5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate
• Formula: C52 H38 N4 O8
• Calculated formula: C52 H38 N4 O8
• SMILES: C1(=c2ccc(=C(c3ccc(OC(=O)C)cc3)c3nc(=C(c4ccc(C(=c5ccc1n5)c1ccc(OC(=O)C)cc1)[nH]4)c1ccc(OC(=O)C)cc1)cc3)[nH]2)c1ccc(cc1)OC(=O)C
• Title of publication: 5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate
• Authors of publication: Miranda, Micael D.; Ramos Silva, Manuela; Maria, Teresa M. R.; Balakrishna, Avula; Sobral, Abilio J. F. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3462 - o3463
• a: 6.6203 ± 0.0002 Å
• b: 14.1043 ± 0.0003 Å
• c: 14.4936 ± 0.0003 Å
• α: 113.862 ± 0.001°
• β: 97.771 ± 0.002°
• γ: 98.06 ± 0.002°
• Cell volume: 1197.58 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes