Information card for entry 4001413

Structure parameters

• Common name: CoEnOx-BPDS-Acpy
• Formula: C38 H68 Co2 N10 O23 S2
• Calculated formula: C38 H48.646 Co2 N10 O23 S2
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].CC(=O)c1ccncc1.CC(c1ccncc1)=O.O=C1O[Co]23(OC1=O)([NH2]CC[NH2]3)[NH2]CC[NH2]2.O=C1O[Co]23(OC1=O)([NH2]CC[NH2]3)[NH2]CC[NH2]2.O.O.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: 11.781 ± 0.002 Å
• b: 12.915 ± 0.003 Å
• c: 17.417 ± 0.004 Å
• α: 89.52 ± 0.04°
• β: 73.11 ± 0.03°
• γ: 89.75 ± 0.03°
• Cell volume: 2535.6 ± 1 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: 0.0553
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No