Information card for entry 4112599

Structure parameters

• Formula: C51 H35 F6 N7 O8 S2 Zn
• Calculated formula: C51 H35 F6 N7 O8 S2 Zn
• SMILES: S(=O)(=O)([O-])C(F)(F)F.C(C)#[N][Zn]1234([n]5c(cccc5c5cccc([n]35)C(=[O]4)Nc3c4ccccc4cc4ccccc34)c3cccc([n]13)C(=[O]2)Nc1c2ccccc2cc2ccccc12)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers
• Authors of publication: Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6637 - 6647
• a: 13.2654 ± 0.0002 Å
• b: 18.726 ± 0.0003 Å
• c: 19.6692 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4885.98 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.516
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No