Information card for entry 4338732

Structure parameters

• Formula: C88 H80 Cl0 Cu N8 O16
• Calculated formula: C76 H93 Cl Cu N8 O18
• SMILES: c1c2c3cc4c1OCOc1c5c6c(cc1C4CCCCC)C(c1c(c4c7c(c1)C(c1c(c(c(c(c1)C3CCCC)OCO2)COCc1[n](ccn1C)[Cu]1(OC(C)=[O]1)([n]1c(COC5)n(cc1)C)[n]1c(COC4)n(cc1)C)OCO7)CCCCC)OCO6)CCCCC.CN(C)C=O.CC#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Supramolecular Control of a Mononuclear Biomimetic Copper(II) Center: Bowl Complexes vs Funnel Complexes.
• Authors of publication: Gout, Jérôme; Višnjevac, Aleksandar; Rat, Stéphanie; Parrot, Arnaud; Hessani, Assia; Bistri, Olivia; Le Poul, Nicolas; Le Mest, Yves; Reinaud, Olivia
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6224 - 6234
• a: 32.664 ± 0.002 Å
• b: 11.655 ± 0.001 Å
• c: 21.955 ± 0.002 Å
• α: 90°
• β: 101.715 ± 0.006°
• γ: 90°
• Cell volume: 8184.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.338
• Residual factor for significantly intense reflections: 0.1911
• Weighted residual factors for significantly intense reflections: 0.4506
• Weighted residual factors for all reflections included in the refinement: 0.5558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No