Information card for entry 4347180

Structure parameters

• Formula: C53 H58.5 B4 F16 Fe2 N12.5 O1.5 S4
• Calculated formula: C53 H58.5 B4 F16 Fe2 N12.5 O1.5 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: 9.985 ± 0.0002 Å
• b: 11.9087 ± 0.0003 Å
• c: 15.1801 ± 0.0004 Å
• α: 104.568 ± 0.002°
• β: 97.7804 ± 0.0019°
• γ: 108.767 ± 0.002°
• Cell volume: 1607.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.2665
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No