Information card for entry 4084239

Structure parameters

• Formula: C92 H78 Fe N9 P4 Ru
• Calculated formula: C92 H78 Fe N9 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: 18.1725 ± 0.0006 Å
• b: 22.696 ± 0.0007 Å
• c: 19.1979 ± 0.0005 Å
• α: 90°
• β: 102.53 ± 0.003°
• γ: 90°
• Cell volume: 7729.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No