Information card for entry 7227693

Structure parameters

• Formula: C46 H28 F2 Fe2 N8 S2
• Calculated formula: C46 H28 F2 Fe2 N8 S2
• 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: 8.7638 ± 0.0007 Å
• b: 9.0088 ± 0.0007 Å
• c: 13.4894 ± 0.0011 Å
• α: 90.103 ± 0.002°
• β: 106.079 ± 0.002°
• γ: 107.018 ± 0.002°
• Cell volume: 974.55 ± 0.14 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: 0.0585
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1143
• 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