Information card for entry 4308265

Structure parameters

• Common name: CoHA-BPDS-DMSO
• Formula: C40 H82 Co2 N12 O25 S8
• Calculated formula: C40 H72 Co2 N12 O25 S8
• SMILES: [Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.S(=O)(C)C.S(=O)(C)C.O.O.O.O.O
• Title of publication: Hydrogen-Bonded Metal-Complex Sulfonate (MCS) Inclusion Compounds: Effect of the Guest Molecule on the Host Framework
• Authors of publication: Xin-Yi Wang; Rachelle Justice; Slavi C. Sevov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4626 - 4631
• a: 18.4773 ± 0.0006 Å
• b: 7.941 ± 0.0003 Å
• c: 22.4534 ± 0.0007 Å
• α: 90°
• β: 98.494 ± 0.002°
• γ: 90°
• Cell volume: 3258.41 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No