Information card for entry 4334697

Structure parameters

• Chemical name: [tris(6-thioguanosinato-k2N,S)cobalt(III)] sesquihydrate
• Formula: C30 H39 Co N15 O13.5 S3
• Calculated formula: C30 H39 Co N15 O13.5 S3
• SMILES: c1(nc2c3c(n1)n(c[n]3[Co]13(S2)([n]2c4c(nc(nc4S1)N)n(c2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O)[n]1c2c(nc(nc2S3)N)n(c1)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N.O.O
• Title of publication: Coordination Chemistry of 6-Thioguanine Derivatives with Cobalt: Toward Formation of Electrical Conductive One-Dimensional Coordination Polymers
• Authors of publication: Pilar Amo-Ochoa; Simone S. Alexandre; Samira Hribesh; Miguel A. Galindo; Oscar Castillo; Carlos J. Gómez-García; Andrew R. Pike; José M. Soler; Andrew Houlton; Félix Zamora
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5290 - 5299
• a: 18.815 ± 0.005 Å
• b: 18.815 ± 0.005 Å
• c: 6.5787 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2016.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No