Information card for entry 7003193

Structure parameters

• Common name: 5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20- bis(phenyl)porphyrin
• Chemical name: 5-(4-nitrophenyl)-15-(carbomethoxyphenyl)-10,20-bis(phenyl)porphyrin
• Formula: C46 H31 N5 O4
• Calculated formula: C46 H31 N5 O4
• SMILES: O=C(OC)c1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C(=c5nc2cc5)c2ccccc2)c2ccc(N(=O)=O)cc2)cc4)c2ccccc2)cc3)cc1
• Title of publication: Structural and photophysical studies of trans-AB2C-substituted porphyrin ligands and their zinc and copper complexes
• Authors of publication: Heinze, Katja; Reinhart, Anja
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 4
• Pages of publication: 469 - 480
• a: 6.545 ± 0.0009 Å
• b: 12.5885 ± 0.0018 Å
• c: 23.214 ± 0.003 Å
• α: 96.636 ± 0.003°
• β: 91.808 ± 0.003°
• γ: 102.738 ± 0.003°
• Cell volume: 1849.9 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.093
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No