Information card for entry 7120228

Structure parameters

• Formula: C66 H58 Fe2 N4 O2
• Calculated formula: C66 H58 Fe2 N4 O2
• Title of publication: A Ferrocene Based Switchable Molecular Folding Ruler
• Authors of publication: scottwell, Synove O; Barnsley, Jonathan H.; McAdam, C. John; Gordon, Keith; Crowley, James D.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.9444 ± 0.0003 Å
• b: 11.1804 ± 0.0003 Å
• c: 23.4759 ± 0.0009 Å
• α: 91.103 ± 0.003°
• β: 90.102 ± 0.003°
• γ: 93.933 ± 0.003°
• Cell volume: 2603.46 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No