Information card for entry 2215025

Structure parameters

• Chemical name: Tetraaquabis(1,3-di-4-pyridylpropane-κN)cobalt(II) bis(4-aminonaphthalene-1-sulfonate)
• Formula: C46 H52 Co N6 O10 S2
• Calculated formula: C46 H52 Co N6 O10 S2
• SMILES: c1cc(cc[n]1[Co]([OH2])([OH2])([n]1ccc(cc1)CCCc1ccncc1)([OH2])[OH2])CCCc1ccncc1.Nc1ccc(S(=O)(=O)[O-])c2c1cccc2.Nc1ccc(S(=O)(=O)[O-])c2c1cccc2
• Title of publication: Tetraaquabis(1,3-di-4-pyridylpropane-κ<i>N</i>)cobalt(II) bis(4-aminonaphthalene-1-sulfonate)
• Authors of publication: Mi, Li-Wei; Han, Min-Le; Xiao, Wei-Feng; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2353 - m2353
• a: 9.779 ± 0.0006 Å
• b: 16.261 ± 0.001 Å
• c: 15.375 ± 0.001 Å
• α: 90°
• β: 104.625 ± 0.001°
• γ: 90°
• Cell volume: 2365.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes