Information card for entry 7110892

Structure parameters

• Formula: C82 H65 N4 Na O16
• Calculated formula: C82 H65 N4 Na O16
• SMILES: n1c2C(=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c1cc2)c1ccc(cc1)C(=O)O)cc5)c1ccc(cc1)C(=O)O)cc4)c1ccc(cc1)C(=O)O)cc3)c1ccc(cc1)C(=O)O.[Na+].c1ccccc1C(=O)OCC.c1ccccc1C(=O)OCC.c1ccccc1C(=O)OCC.c1ccccc1C(=O)[O-]
• Title of publication: New effective synthons for supramolecular self-assembly of meso-carboxyphenylporphyrins
• Authors of publication: Diskin-Posner, Yael; Dahal, Sanjay; Goldberg, Israel
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 585
• a: 9.854 ± 0.0003 Å
• b: 32.338 ± 0.0006 Å
• c: 11.358 ± 0.0015 Å
• α: 90 ± 0.0018°
• β: 110.521 ± 0.003°
• γ: 90 ± 0.002°
• Cell volume: 3389.7 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No