Information card for entry 7050226

Structure parameters

• Formula: C56 H42 Mn N5 O13 S
• Calculated formula: C52 H36.5 Mn N4.5 O11.5 S0.5
• SMILES: [Mn]123(n4c5=C(C6C=CC(=C(c7ccc(C(=C8C=CC(C(=c4cc5)c4ccc(cc4)C(=O)O)=[N]18)c1ccc(cc1)C(=O)[O-])n27)c1ccc(cc1)C(=O)O)[N]3=6)c1ccc(cc1)C(=O)O)([OH2])[OH2].S(C)(C)=O.c1ccc(cc1)N(=O)=O
• Title of publication: Self-assembly patterns of porphyrins in crystals. Structures of hydrogen-bonding and coordination polymers of manganese tetra(carboxyphenyl)porphyrin
• Authors of publication: Shmilovits, Michaela; Vinodu, Mikki; Goldberg, Israel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 223
• a: 12.934 ± 0.0004 Å
• b: 16.76 ± 0.0005 Å
• c: 24.609 ± 0.0009 Å
• α: 89.859 ± 0.0015°
• β: 89.597 ± 0.0017°
• γ: 83.111 ± 0.0017°
• Cell volume: 5295.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No