Information card for entry 7117094

Structure parameters

• Formula: C34 H22 Fe N4
• Calculated formula: C34 H22 Fe N4
• SMILES: [Fe]12345678([cH]9[c]2(C#Cc2ccc(nc2)c2ncccc2)[cH]4[cH]1[cH]59)[cH]1[cH]8[c]3([cH]7[cH]61)C#Cc1ccc(nc1)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: 15.622 ± 0.005 Å
• b: 9.169 ± 0.005 Å
• c: 17.531 ± 0.005 Å
• α: 90°
• β: 102.084 ± 0.005°
• γ: 90°
• Cell volume: 2455.5 ± 1.7 ų
• Cell temperature: 99.98 ± 0.14 K
• Ambient diffraction temperature: 99.98 ± 0.14 K
• Number of distinct elements: 4
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No