Information card for entry 7117095

Structure parameters

• Formula: C22 H16 Fe N2
• Calculated formula: C22 H16 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]5[cH]2[cH]39)C#Cc1cnc(c2ncccc2)cc1)[cH]1[cH]7[cH]4[cH]6[cH]81
• 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: 23.8585 ± 0.0013 Å
• b: 6.8313 ± 0.0004 Å
• c: 10.025 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.92 ± 0.16 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No