Information card for entry 4342595

Structure parameters

• Formula: C55 H30 F34 Fe N12 O2 S2
• Calculated formula: C55 H30 F34 Fe N12 O2 S2
• Title of publication: "Tail" Tuning of Iron(II) Spin Crossover Temperature by 100 K.
• Authors of publication: Feltham, Humphrey L. C.; Johnson, Chloe; Elliott, Anastasia B. S.; Gordon, Keith C.; Albrecht, Martin; Brooker, Sally
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2902 - 2909
• a: 8.8809 ± 0.0003 Å
• b: 9.824 ± 0.0002 Å
• c: 19.9447 ± 0.0007 Å
• α: 78.955 ± 0.002°
• β: 84.066 ± 0.003°
• γ: 69.81 ± 0.003°
• Cell volume: 1601.61 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No