Information card for entry 7101722

Structure parameters

• Formula: C92 H111 Cl2 Cu N5 O14
• Calculated formula: C92 H111 Cu N5 O6
• SMILES: [Cu]123([n]4c5cccc4C[N]43Cc3[n]1c(ccc3)COc1c3Cc6cc(cc(Cc7c(OC5)c(cc(c7)C(C)(C)C)Cc5cc(cc(Cc7cc(cc(Cc8cc(cc(Cc1cc(c3)C(C)(C)C)c8OC)C(C)(C)C)c7OCc1[n]2c(ccc1)C4)C(C)(C)C)c5OC)C(C)(C)C)c6OC)C(C)(C)C)[N]#CC
• Title of publication: Drastic effects of the second coordination sphere on neutral vs. anionic guest binding to a biomimetic Cu(II) center embedded in a calix[6]aza-cryptand.
• Authors of publication: Izzet, Guillaume; Zeng, Xianshun; Akdas, Huriye; Marrot, Jérôme; Reinaud, Olivia
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 810 - 812
• a: 42.363 ± 0.003 Å
• b: 19.886 ± 0.0013 Å
• c: 22.7939 ± 0.0015 Å
• α: 90°
• β: 102.349 ± 0.003°
• γ: 90°
• Cell volume: 18758 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.1578
• Weighted residual factors for significantly intense reflections: 0.3934
• Weighted residual factors for all reflections included in the refinement: 0.3976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No