Information card for entry 7014717

Structure parameters

• Formula: C89 H74 B2 Fe N11 O2.5 S8
• Calculated formula: C86 H66 B2 Fe N10 S8
• SMILES: [Fe]1234([n]5c(n6[n]2ccc6)cc(cc5n2[n]1ccc2)/C=C/C1=CSC(S1)=C1SC=CS1)[n]1c(n2[n]4ccc2)cc(cc1n1[n]3ccc1)/C=C/C1=CSC(S1)=C1SC=CS1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spin-crossover behavior and electrical conduction property in iron(ii) complexes with tetrathiafulvalene moieties.
• Authors of publication: Nihei, Masayuki; Takahashi, Nobukazu; Nishikawa, Hiroyuki; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2154 - 2156
• a: 21.3301 ± 0.0018 Å
• b: 22.146 ± 0.0018 Å
• c: 17.3065 ± 0.0014 Å
• α: 90°
• β: 95.123 ± 0.002°
• γ: 90°
• Cell volume: 8142.5 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2552
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No