Information card for entry 7227695

Structure parameters

• Formula: C46 H26 F4 Fe2 N8 S2
• Calculated formula: C46 H26 F4 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]%13[cH]%12[cH]%11[cH]34)SC)[cH]1[cH]6[cH]7[cH]82)SC.FC1=CC(=C(C#N)C#N)C(F)=CC1=C(C#N)C#N.FC1=CC(=C(C#N)C#N)C(F)=CC1=C(C#N)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: 8.7754 ± 0.001 Å
• b: 9.0556 ± 0.0011 Å
• c: 13.2444 ± 0.0016 Å
• α: 91.068 ± 0.002°
• β: 105.733 ± 0.002°
• γ: 108.766 ± 0.002°
• Cell volume: 952.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.06
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No