Information card for entry 2204004

Structure parameters

• Chemical name: catena-Poly[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]-μ-2,6- diacetamidobenzoato] monohydrate]
• Formula: C33 H41 N6 O16 Tb
• Calculated formula: C33 H41 N6 O16 Tb
• SMILES: [Tb]12(OC(=O)c3c(NC(=O)C)cccc3NC(=O)C)(OC(=[O]1)c1c(NC(=O)C)cccc1NC(=O)C)([O]=C(O2)c1c(NC(=O)C)cccc1NC(=O)C)([OH2])([OH2])([OH2])[O]=C(Nc1c(C2=[O][Tb]3(OC(=O)c4c(NC(=O)C)cccc4NC(=O)C)(OC(=[O]3)c3c(NC(=O)C)cccc3NC(=O)C)(O2)([OH2])([OH2])[OH2])c(NC(=O)C)ccc1)C.O.O
• Title of publication: <i>catena</i>-Poly[[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]-μ-2,6-diacetamidobenzoato] monohydrate]
• Authors of publication: Onoda, Akira; Okamura, Taka-aki; Yamamoto, Hitoshi; Ueyama, Norikazu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m1196 - m1198
• a: 9.4505 ± 0.0002 Å
• b: 28.9468 ± 0.0008 Å
• c: 13.7255 ± 0.0002 Å
• α: 90°
• β: 94.608 ± 0.001°
• γ: 90°
• Cell volume: 3742.63 ± 0.14 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes