Information card for entry 2220458

Structure parameters

• Chemical name: μ-Nitrilotriacetato-tris(1,10-phenanthroline)dizinc(II) nitrate hexahydrate
• Formula: C42 H42 N8 O15 Zn2
• Calculated formula: C42 H42 N8 O15 Zn2
• SMILES: [Zn]123([O]4[Zn]567(OC(=O)C[N]6(CC4=[O]1)CC(=O)O5)[n]1cccc4c1c1[n]7cccc1cc4)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.O=N(=O)[O-].O.O.O.O.O.O
• Title of publication: <i>{μ</i>}-Nitrilotriacetato-tris(1,10-phenanthroline)dizinc(II) nitrate hexahydrate
• Authors of publication: Chin, Lee Fang; Ng, Chew Hee; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m40
• a: 12.4729 ± 0.0002 Å
• b: 15.2672 ± 0.0002 Å
• c: 22.5295 ± 0.0003 Å
• α: 90°
• β: 98.678 ± 0.001°
• γ: 90°
• Cell volume: 4241.09 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes