Information card for entry 4001414

Structure parameters

• Common name: CoEnOx-BPDS-dmapy
• Formula: C38 H80 Co2 N12 O24 S2
• Calculated formula: C38 H60 Co2 N12 O24 S2
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].CN(c1ccncc1)C.CN(c1ccncc1)C.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.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: 38.284 ± 0.007 Å
• b: 10.1952 ± 0.0018 Å
• c: 15.276 ± 0.003 Å
• α: 90°
• β: 110.18 ± 0.01°
• γ: 90°
• Cell volume: 5596.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No