Information card for entry 4347182

Structure parameters

• Formula: C48 H62 B4 F16 Fe2 N14 S4
• Calculated formula: C48 H62 B4 F16 Fe2 N14 S4
• Title of publication: Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes: Access to [HS-HS], [HS-LS], and [LS-LS] States.
• Authors of publication: Hogue, Ross W.; Feltham, Humphrey L. C.; Miller, Reece G.; Brooker, Sally
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4152 - 4165
• a: 10.6772 ± 0.0016 Å
• b: 24.8009 ± 0.0012 Å
• c: 16.296 ± 0.002 Å
• α: 90°
• β: 134.03 ± 0.03°
• γ: 90°
• Cell volume: 3102.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1051
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No