Information card for entry 2203290

Structure parameters

• Chemical name: catena-Poly[[(3,10-diethyl-1,3,5,8,10,12-hexaazacyclotetradecane)nickel(II)]- μ-terephthalato]
• Formula: C20 H34 N6 Ni O4
• Calculated formula: C20 H34 N6 Ni O4
• SMILES: [Ni]123(OC(=O)c4ccc(C(=O)[O-])cc4)([NH]4CN(C[NH]1CC[NH]2CN(C[NH]3CC4)CC)CC)OC(=O)c1ccc(cc1)C(=O)O[Ni]123[NH]4CN(C[NH]1CC[NH]2CN(C[NH]3CC4)CC)CC
• Title of publication: <i>catena</i>-Poly[[(3,10-diethyl-1,3,5,8,10,12-hexaazacyclotetradecane)nickel(II)]-μ-terephthalato]
• Authors of publication: Li, Yan-Wu; Xiang, Hua; Lu, Tong-Bu; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m317 - m318
• a: 7.5818 ± 0.0005 Å
• b: 8.3976 ± 0.0005 Å
• c: 9.7596 ± 0.0006 Å
• α: 105.506 ± 0.001°
• β: 97.283 ± 0.001°
• γ: 105.853 ± 0.001°
• Cell volume: 562.45 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes