Information card for entry 7719811

Structure parameters

• Formula: C54 H24 Fe N18 S6
• Calculated formula: C54 H24 Fe N18 S6
• Title of publication: Spin-Crossover Semiconductors Based on Homoleptic Tris-Diimine Fe(II) Complexes with Fractionally Charged TCNQ•δ- Anions
• Authors of publication: Amanyazova, Botagoz; Shatruk, Michael; Yergeshbayeva, Sandugash; Choi, Eun Sang; Erkasov, Rakhmetulla
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 33.083 ± 0.0006 Å
• b: 9.7943 ± 0.0002 Å
• c: 15.7944 ± 0.0003 Å
• α: 90°
• β: 99.523 ± 0.002°
• γ: 90°
• Cell volume: 5047.25 ± 0.17 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No