Information card for entry 4104371

Structure parameters

• Formula: C79 H76 F12 Fe N6 O6 P2
• Calculated formula: C79 H76 F12 Fe N6 O6 P2
• 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: 13.5203 ± 0.0002 Å
• b: 30.6169 ± 0.0006 Å
• c: 17.9603 ± 0.0003 Å
• α: 90°
• β: 99.356 ± 0.001°
• γ: 90°
• Cell volume: 7335.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No