Information card for entry 4104374

Structure parameters

• Formula: C99 H78 Cl2 Co N6 O15
• Calculated formula: C99 H78 Cl2 Co N6 O15
• SMILES: c12cc3cccc(c3c[n]2[Co]23([n]4c1cc1cccc(c1c4)c1ccc(cc1)OC)([n]1c(cc4cccc(c4c1)c1ccc(cc1)OC)c1cc4cccc(c4c[n]21)c1ccc(cc1)OC)[n]1c(cc2cccc(c2c1)c1ccc(cc1)OC)c1cc2cccc(c2c[n]31)c1ccc(cc1)OC)c1ccc(cc1)OC.C(=O)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Passing Two Strings through the Same Ring Using an Octahedral Metal Center as Template: A New Synthesis of [3]Rotaxanes
• Authors of publication: Alexander I. Prikhod'ko; Jean-Pierre Sauvage
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6794 - 6807
• a: 13.968 ± 0.0004 Å
• b: 16.041 ± 0.0003 Å
• c: 20.735 ± 0.0006 Å
• α: 103.808 ± 0.002°
• β: 98.228 ± 0.001°
• γ: 101.688 ± 0.002°
• Cell volume: 4327.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0918
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No