Information card for entry 7227698

Structure parameters

• Formula: C46 H26 Cl4 Fe2 N8 S2
• Calculated formula: C46 H26 Cl4 Fe2 N8 S2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([c]34[cH]5[cH]9[cH]%10[cH]3[Fe]3%11%12%13459%10[c]4([cH]3[cH]%11[cH]%12[cH]%134)SC)[cH]1[cH]6[cH]7[cH]82)SC.N#CC(=C1C(Cl)=CC(C(=C1)Cl)=C(C#N)C#N)C#N.N#CC(=C1C=C(C(C=C1Cl)=C(C#N)C#N)Cl)C#N
• Title of publication: Valence engineering of ionic molecular crystals: monovalent‒divalent phase diagram for biferrocene‒tetracyanoquinodimethane salts
• Authors of publication: Mochida, Tomoyuki; Funasako, Yusuke; Akasaka, Takahiro; Uruichi, Mikio; Mori, Hatsumi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 1449
• a: 8.8175 ± 0.0012 Å
• b: 9.1617 ± 0.0012 Å
• c: 13.8108 ± 0.0018 Å
• α: 90.54 ± 0.002°
• β: 103.988 ± 0.002°
• γ: 109.55 ± 0.001°
• Cell volume: 1015.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No