Information card for entry 2201595

Structure parameters

• Common name: CUmof-5
• Chemical name: catena-Poly[[[diaquacadmium(II)]-di-μ-4,4'-trimethylenedipyridine-κ^2^N:N'] dinitrate 4,4'-trimethylenedipyridine monohydrate]
• Formula: C39 H48 Cd N8 O9
• Calculated formula: C39 H48 Cd N8 O9
• SMILES: [Cd]1([OH2])([OH2])([n]2ccc(cc2)CCCc2ccncc2)([n]2ccc(cc2)CCCc2ccncc2)[n]2ccc(CCCc3cc[n]([Cd]([OH2])([OH2])[n]4ccc(cc4)CCCc4cc[n]1cc4)cc3)cc2.n1ccc(cc1)CCCc1ccncc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O.n1ccc(cc1)CCCc1ccncc1.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: <i>catena</i>-Poly[[[diaquacadmium(II)]-di-μ-4,4'-trimethylenedipyridine-κ^2^<i>N</i>:<i>N</i>'] dinitrate 4,4'-trimethylenedipyridine monohydrate]
• Authors of publication: Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m730 - m732
• a: 9.8088 ± 0.0003 Å
• b: 10.608 ± 0.0003 Å
• c: 12.0502 ± 0.0004 Å
• α: 93.5 ± 0.002°
• β: 110.936 ± 0.002°
• γ: 114.273 ± 0.002°
• Cell volume: 1035.21 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes