Information card for entry 4342592

Structure parameters

• Formula: C58 H80 Fe N14 O2 S2
• Calculated formula: C58 H80 Fe N14 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: 7.6748 ± 0.0003 Å
• b: 10.3897 ± 0.0005 Å
• c: 19.8639 ± 0.0009 Å
• α: 78.447 ± 0.004°
• β: 79.835 ± 0.003°
• γ: 80.862 ± 0.003°
• Cell volume: 1514.91 ± 0.12 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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: 0.1102
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No