Information card for entry 4022515

Structure parameters

• Common name: meso-tetra-(4-methoxycarbonyl-phenyl)tetranaphthaloporphyrin
• Formula: C86 H56 Cl4 N4 O8 Pd
• Calculated formula: C84 H52 N4 O8 Pd
• SMILES: c12=C(c3n4[Pd]56[n]2c(c2c1cc1ccccc1c2)C(=c1c2cc7ccccc7cc2c(=C(c2c7cc8ccccc8cc7c(=C(c7ccc(cc7)C(=O)OC)c4c4cc7ccccc7cc34)[n]52)c2ccc(cc2)C(=O)OC)n61)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC
• Title of publication: Novel Route to Functionalized Tetraaryltetra[2,3]naphthaloporphyrins via Oxidative Aromatization
• Authors of publication: Olga S. Finikova; Andrei V. Cheprakov; Patrick J. Carroll; Sergei A. Vinogradov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7517 - 7520
• a: 17.628 ± 0.003 Å
• b: 17.628 ± 0.003 Å
• c: 23.372 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7262.5 ± 2.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections: 0.2624
• Weighted residual factors for significantly intense reflections: 0.2561
• Goodness-of-fit parameter for all reflections: 0.884
• Goodness-of-fit parameter for significantly intense reflections: 0.919
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No