Information card for entry 4342594

Structure parameters

• Formula: C44 H24 F12 Fe N12 S2
• Calculated formula: C44 H24 F12 Fe N12 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: 11.5391 ± 0.0008 Å
• b: 12.3595 ± 0.0007 Å
• c: 21.8944 ± 0.0016 Å
• α: 94.964 ± 0.005°
• β: 92.698 ± 0.006°
• γ: 95.285 ± 0.005°
• Cell volume: 3092.8 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2226
• Residual factor for significantly intense reflections: 0.1346
• Weighted residual factors for significantly intense reflections: 0.3632
• Weighted residual factors for all reflections included in the refinement: 0.4098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No