Information card for entry 7010232

Structure parameters

• Formula: C30 H38 Cu N4 O10
• Calculated formula: C30 H38 Cu N4 O10
• SMILES: c1cccc[n]1[Cu]12([n]3ccccc3)([O]=C(CCC)C3=C(O1)CN(C3=O)C(=O)C)[O]=C(CCC)C1=C(O2)CN(C1=O)C(=O)C.O.O
• Title of publication: Copper(II), cobalt(II), nickel(II) and zinc(II) complexes containing the enolate of N-acetyl-3-butanoyltetramic acid (Habta) and its phenylhydrazone derivative analogues. Crystal structure of [Cu(abta)2(py)2]·2H2O †
• Authors of publication: Gavrielatos, Efstathios; Mitsos, Christos; Athanasellis, Giorgos; Heaton, Brian T.; Steiner, Alexander; Bickley, Jamie F.; Igglessi-Markopoulou, Olga; Markopoulos, John
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 639
• a: 8.9105 ± 0.0014 Å
• b: 10.2444 ± 0.0016 Å
• c: 10.4369 ± 0.0017 Å
• α: 63.643 ± 0.017°
• β: 65.68 ± 0.018°
• γ: 75.792 ± 0.018°
• Cell volume: 775.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No