Information card for entry 4322261

Structure parameters

• Formula: C36 H32 Fe N14 S2
• Calculated formula: C36 H32 Fe N14 S2
• SMILES: C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.[Fe]123([NH]4CCC[NH]2CC[NH]1CCC[NH]3CC4)(N=C=S)N=C=S.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Magnetic Behavior and Crystal Structure of [Fe(cyclam)(NCS)2](TCNQ)2: An Unusual One-Dimensional (TCNQ)2-Radical-Ion System
• Authors of publication: Loreto Ballester; Angel Gutiérrez; M. Felisa Perpiñán; Susana Rico; M. Teresa Azcondo; Carlo Bellitto
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4430 - 4434
• a: 7.8326 ± 0.001 Å
• b: 8.008 ± 0.001 Å
• c: 15.5072 ± 0.001 Å
• α: 79.839 ± 0.01°
• β: 85.097 ± 0.01°
• γ: 74.14 ± 0.01°
• Cell volume: 920.25 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0906
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.0881
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No