Information card for entry 4104955

Structure parameters

• Common name: SCOF-2rs.Me 100K
• Formula: C33 H32 Fe N6 O7 S2
• Calculated formula: C33 H32 Fe N6 O7 S2
• Title of publication: Guest Tunable Structure and Spin Crossover Properties in a Nanoporous Coordination Framework Material
• Authors of publication: Suzanne M. Neville; Gregory J. Halder; Karena W. Chapman; Martin B. Duriska; Boujemaa Moubaraki; Keith S. Murray; Cameron J. Kepert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12106 - 12108
• a: 14.3578 ± 0.0006 Å
• b: 14.3904 ± 0.0005 Å
• c: 17.8813 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3694.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No