Information card for entry 4127982

Structure parameters

• Common name: [LCo2(pip)4](CF3SO3)2_2MeOH
• Formula: C64 H76 Co2 F6 N8 O14 S2
• Calculated formula: C64 H76 Co2 F6 N8 O14 S2
• SMILES: c12c3c(ccc1)C=[N]1c4ccccc4[N]4=Cc5c(O[Co]14([NH]1CCCCC1)([NH]1CCCCC1)O3)c(Oc1c3c(ccc1)C=[N]1c4ccccc4[N]4=Cc6c(O[Co]14([NH]1CCCCC1)([NH]1CCCCC1)O3)c(O2)ccc6)ccc5.FC(F)(S(=O)(=O)[O-])F.OC.FC(F)(F)S(=O)(=O)[O-].OC
• Title of publication: Switching of <i>Recognition First</i> and <i>Reaction First</i> Mechanisms in Host-Guest Binding Associated with Chemical Reactions.
• Authors of publication: Sakata, Yoko; Tamiya, Munehiro; Okada, Masahiro; Akine, Shigehisa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 39
• Pages of publication: 15597 - 15604
• a: 10.137 ± 0.0007 Å
• b: 11.5336 ± 0.0008 Å
• c: 16.1693 ± 0.0011 Å
• α: 72.752 ± 0.004°
• β: 71.808 ± 0.004°
• γ: 70.2 ± 0.004°
• Cell volume: 1650.9 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No