Information card for entry 4084238

Structure parameters

• Formula: C85 H80 Cl2 Fe N4 P4 Ru
• Calculated formula: C85 H80 Cl2 Fe N4 P4 Ru
• Title of publication: From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II Mixed-Valence Chemical Switch
• Authors of publication: Burgun, Alexandre; Ellis, Benjamin G.; Roisnel, Thierry; Skelton, Brian W.; Bruce, Michael I.; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4209
• a: 15.3752 ± 0.0007 Å
• b: 15.6268 ± 0.0008 Å
• c: 30.2427 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7266.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No