Information card for entry 7206795

Structure parameters

• Formula: C30 H36 Cl2 Cu3 N12 O20
• Calculated formula: C30 H36 Cl2 Cu3 N12 O20
• SMILES: c1ccc2C[NH]3C4c5[n](cc[nH]5)[Cu]56([n]7ccccc7C[NH]5C(c5[n]([Cu]3([n]2c1)([n]1c4[nH]cc1)[OH2])cc[nH]5)c1[n]6cc[nH]1)[OH2].O1C(=O)C(=O)O[Cu]21(OCl(=O)(=O)=O)(OC(=O)C(=O)O2)OCl(=O)(=O)=O.O.O
• Title of publication: Tripodal bis(imidazole)-based ligands and their chelation to copper(ii)
• Authors of publication: Chen, Wei; Chu, Jinfeng; Mutikainen, Ilpo; Reedijk, Jan; Turpeinen, Urho; Song, Yu-Fei
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7299
• a: 10.1448 ± 0.0017 Å
• b: 16.441 ± 0.002 Å
• c: 13.18 ± 0.002 Å
• α: 90°
• β: 109.542 ± 0.002°
• γ: 90°
• Cell volume: 2071.7 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No