Information card for entry 2010684

Structure parameters

• Chemical name: Bis(4-hydroxybenzoato)(1,4,8,11-tetraazacyclotetradecane)nickel(II)
• Formula: C24 H34 N4 Ni O6
• Calculated formula: C24 H34 N4 Ni O6
• SMILES: C1C[NH]2CCC[NH]3[Ni]42([NH]1CCC[NH]4CC3)(OC(=O)c1ccc(cc1)O)OC(=O)c1ccc(cc1)O
• Title of publication: Bis(4-hydroxybenzoato-<i>O</i>)(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)nickel(II): a three-dimensional framework built from O—H···O and N—H···O hydrogen bonds
• Authors of publication: Glidewell, Christopher; Ferguson, George; Gregson, Richard M.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 174 - 176
• a: 10.8397 ± 0.0006 Å
• b: 8.7317 ± 0.0006 Å
• c: 12.867 ± 0.0009 Å
• α: 90°
• β: 102.16 ± 0.004°
• γ: 90°
• Cell volume: 1190.52 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes