Information card for entry 4314400

Structure parameters

• Formula: C49 H45 Cl Cu N4 O8
• Calculated formula: C49 H45 Cl Cu N4 O8
• SMILES: [Cu]123(OC4C(=[O]1)c1ccccc1OC=4c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1nc(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].O(CC)CC
• Title of publication: Synthesis, Characterization, and Ligand Exchange Reactivity of a Series of First Row Divalent Metal 3-Hydroxyflavonolate Complexes
• Authors of publication: Katarzyna Grubel; Katarzyna Rudzka; Atta M. Arif; Katie L. Klotz; Jason A. Halfen; Lisa M. Berreau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 82 - 96
• a: 17.7565 ± 0.0006 Å
• b: 12.6011 ± 0.0002 Å
• c: 19.0305 ± 0.0006 Å
• α: 90°
• β: 90.0709 ± 0.0012°
• γ: 90°
• Cell volume: 4258.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No