Information card for entry 4001412

Structure parameters

• Common name: CoEnOx-BPDS-pnp
• Formula: C42 H69 Co2 N11 O30 S2
• Calculated formula: C42 H55 Co2 N11 O30 S2
• SMILES: 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.Oc1ccc(cc1)N(=O)=O.Oc1ccc(cc1)N(=O)=O.Oc1ccc(cc1)N(=O)=O.c1cc(c2ccc(cc2)S(=O)(=O)[O-])ccc1S(=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: 7.7782 ± 0.0016 Å
• b: 10.31 ± 0.002 Å
• c: 18.272 ± 0.004 Å
• α: 99.69 ± 0.03°
• β: 94.23 ± 0.04°
• γ: 90.1 ± 0.03°
• Cell volume: 1440.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No