Information card for entry 7104999

Structure parameters

• Formula: C94 H121 Cl2 Cu N11 O16
• Calculated formula: C94 H121 Cl2 Cu N11 O16
• SMILES: [Cu]1234([OH2])[O](CCCCOc5c6Cc7c(OCc8n(ccn8)C)c(Cc8c(OCCCC[O]1c1c9[n]2cccc9ccc1)c(Cc1c(OCc2[n]3ccn2C)c(Cc5cc(c6)C(C)(C)C)cc(c1)C(C)(C)C)cc(c8)C(C)(C)C)cc(c7)C(C)(C)C)c1c2[n]4cccc2ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: A calixarene-based copper-centered redox switch as a data storage prototype.
• Authors of publication: Darbost, Ulrich; Penin, Vanessa; Jeanneau, Erwann; Félix, Caroline; Vocanson, Francis; Bucher, Christophe; Royal, Guy; Bonnamour, Isabelle
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 6774 - 6776
• a: 11.4073 ± 0.0002 Å
• b: 15.2526 ± 0.0003 Å
• c: 29.7017 ± 0.0008 Å
• α: 90.633 ± 0.001°
• β: 93.951 ± 0.001°
• γ: 112.043 ± 0.002°
• Cell volume: 4774.88 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.276
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9135
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No