Information card for entry 7117092

Structure parameters

• Formula: C90 H78 Cl2 Cu2 Fe N8 O8
• Calculated formula: C90 H78 Cl2 Cu2 Fe N8 O8
• SMILES: [Cu]12([n]3cc(C#C[c]45[cH]6[Fe]789%10%11%124([cH]4[cH]7[cH]8[cH]9[c]%104C#Cc4c[n]7[Cu]8([n]9c(c7cc4)cccc9)[n]4c(c7c(C)cc(C)cc7C)cccc4c4[n]8c(ccc4)c4c(cc(cc4C)C)C)[cH]6[cH]%11[cH]5%12)ccc3c3[n]1cccc3)[n]1c(c3[n]2c(c2c(C)cc(C)cc2C)ccc3)cccc1c1c(cc(cc1C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Chemically and electrochemically induced expansion and contraction of a ferrocene rotor
• Authors of publication: Scottwell, Synøve Ø.; Elliott, Anastasia B. S.; Shaffer, Karl J.; Nafady, Ayman; McAdam, C. John; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 38
• Pages of publication: 8161 - 8164
• a: 18.1611 ± 0.0002 Å
• b: 52.0625 ± 0.0009 Å
• c: 20.5495 ± 0.0003 Å
• α: 90°
• β: 106.087 ± 0.001°
• γ: 90°
• Cell volume: 18669 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No