Information card for entry 7117093

Structure parameters

• Formula: C22 H15 Fe I N2
• Calculated formula: C22 H15 Fe I N2
• SMILES: I[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[c]91C#Cc1cnc(cc1)c1ncccc1
• 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: 5.8216 ± 0.0001 Å
• b: 15.604 ± 0.0004 Å
• c: 19.8079 ± 0.0004 Å
• α: 90°
• β: 91.3 ± 0.002°
• γ: 90°
• Cell volume: 1798.89 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No