Information card for entry 7117091

Structure parameters

• Formula: C43 H39 Cu F12 N5 P2
• Calculated formula: C43 H39 Cu F12 N5 P2
• SMILES: [Cu]123([n]4c(c5c(C)cc(C)cc5C)cccc4c4[n]1c(ccc4)c1c(C)cc(C)cc1C)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 12.70025 ± 0.0001 Å
• b: 21.30927 ± 0.00015 Å
• c: 15.21998 ± 0.0001 Å
• α: 90°
• β: 93.2975 ± 0.0006°
• γ: 90°
• Cell volume: 4112.21 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No