Information card for entry 4001410

Structure parameters

• Common name: CoEnOx-BPDS-H2O
• Formula: C24 H47 Co2 N8 O17.5 S2
• Calculated formula: C24 H47 Co2 N8 O17.5 S2
• SMILES: [Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)OC(=O)C(=O)O3.[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)OC(=O)C(=O)O3.S(=O)(=O)(c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)[O-].O.O.O.O
• Title of publication: Hydrogen-Bonded Host Frameworks of Cationic Metal Complexes and Anionic Disulfonate Linkers: Effects of the Guest Molecules and the Charge of the Metal Complex
• Authors of publication: Wang, Xin-Yi; Sevov, Slavi C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 4906
• a: 13.0907 ± 0.0002 Å
• b: 11.9219 ± 0.0002 Å
• c: 22.7569 ± 0.0003 Å
• α: 90°
• β: 96.062 ± 0.001°
• γ: 90°
• Cell volume: 3531.72 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No