Information card for entry 4508271

Structure parameters

• Formula: C39 H24 F4 Fe N8
• Calculated formula: C39 H24 F4 Fe N8
• SMILES: [c]12([cH]3[cH]([cH]4[cH]15)[Fe]23451678[cH]9[cH]1[cH]6[cH]7[cH]89)C(C)(C)CC.C1(C=C(C(C=C1F)=C(C#N)C#N)F)=C(C#N)C#N.C1(C=C(C(C=C1F)=C(C#N)C#N)F)=C(C#N)C#N
• Title of publication: Crystal Architectures and Magnetic Properties of Alkylferrocenium Salts with FnTCNQ (n= 0, 2, 4): Effect of Substituents on the Self-Assembled Structures
• Authors of publication: Mochida, Tomoyuki; Akasaka, Takahiro; Funasako, Yusuke; Nishio, Yutaka; Mori, Hatsumi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4460
• a: 8.8034 ± 0.001 Å
• b: 12.8426 ± 0.0015 Å
• c: 15.2449 ± 0.0017 Å
• α: 89.342 ± 0.002°
• β: 76.634 ± 0.002°
• γ: 89.102 ± 0.002°
• Cell volume: 1676.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1429
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No