Information card for entry 4308268

Structure parameters

• Common name: CoHA-BPDS-Acetone
• Formula: C42 H80 Co2 N12 O24 S6
• Calculated formula: C42 H80 Co2 N12 O24 S6
• SMILES: c1(ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].[O-]S(=O)(=O)c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.CC(=O)C.[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].O.O.c1(ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].CC(=O)C.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: 7.8111 ± 0.0001 Å
• b: 13.1879 ± 0.0002 Å
• c: 15.6203 ± 0.0003 Å
• α: 101.135 ± 0.001°
• β: 93.187 ± 0.001°
• γ: 96.474 ± 0.001°
• Cell volume: 1563.77 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No