Information card for entry 7115861

Structure parameters

• Formula: C144 H97 Cl7 Fe4 N28
• Calculated formula: C144 H97 Cl7 Fe4 N28
• Title of publication: A biferrocenium salt containing paramagnetic tetracyanoquinodimethane hexamers: charge disproportionation via donor-acceptor interactions
• Authors of publication: Tomoyuki Mochid; Yusuke Funasako; Kazuyuki Takahashi; Makoto Inokuchi; Takahiro Sakurai; Shohei Ikeda; Hitoshi Ohta; Hatsumi Mori; Mikio Uruichi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13370
• a: 10.484 ± 0.005 Å
• b: 16.267 ± 0.007 Å
• c: 19.578 ± 0.009 Å
• α: 86.044 ± 0.006°
• β: 79.03 ± 0.006°
• γ: 71.98 ± 0.007°
• Cell volume: 3117 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No