Information card for entry 4107485

Structure parameters

• Formula: C26 H20 Fe N6 O4 S2
• Calculated formula: C26 H20 Fe N6 O4 S2
• Title of publication: Single-Crystal to Single-Crystal Structural Transformation and Photomagnetic Properties of a Porous Iron(II) Spin-Crossover Framework
• Authors of publication: Suzanne M. Neville; Gregory J. Halder; Karena W. Chapman; Martin B. Duriska; Peter D. Southon; John D. Cashion; Jean-François Létard; Boujemaa Moubaraki; Keith S. Murray; Cameron J. Kepert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2869 - 2876
• a: 14.796 ± 0.002 Å
• b: 14.796 ± 0.002 Å
• c: 17.399 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3809 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 375 ± 2 K
• Number of distinct elements: 6
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No