Information card for entry 4516128

Structure parameters

• Formula: C72 H47 Cl4 Fe N8 O2 Sn
• Calculated formula: C72 H47 Cl4 Fe N8 O2 Sn
• Title of publication: {CpFe^II(CO)₂Sn^II(Macrocycle^•3-)} Radicals with Intrinsic Charge Transfer from CpFe(CO)₂ to Macrocycles (Cp: Cp or Cp*); Effective Magnetic Coupling between Radical Trianionic Macrocycles^•3.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Batov, Mikhail S.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 14875 - 14888
• a: 11.6681 ± 0.0006 Å
• b: 16.5135 ± 0.0008 Å
• c: 16.9193 ± 0.001 Å
• α: 66.775 ± 0.005°
• β: 86.024 ± 0.005°
• γ: 79.263 ± 0.004°
• Cell volume: 2943.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No