Information card for entry 1512640

Structure parameters

• Formula: C63 H76 Co N4 Na O25 S4
• Calculated formula: C44 H28 Co N4 Na O18 S4
• SMILES: c12ccc3=C(c4ccc(S(=O)(=O)[O-])cc4)c4ccc5C(=c6ccc7C(c8ccc(S(=O)(=O)[O-])cc8)=c8ccc(=C2c2ccc(S(=O)(=O)[O-])cc2)n8[Co]([n]13)([OH2])([n]67)([OH2])n45)c1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].O.O.O.O
• Title of publication: 5,10,15,20-Tetra-p-phenylsulfonyporphinatocobalt(III), a water-soluble Co(III) porphyrin
• Authors of publication: Sadhna Mathura; Alvaro S. de Sousa; Manuel A. Fernandes; Helder M. Marques
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 108 - 111
• a: 20.9614 ± 0.0003 Å
• b: 20.9614 ± 0.0003 Å
• c: 16.1294 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7086.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No