Information card for entry 4104954

Structure parameters

• Common name: SCOF-2(Pr)as
• Formula: C33 H32 Fe N6 O5 S2
• Calculated formula: C33 H32 Fe N6 O5 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: 14.726 ± 0.001 Å
• b: 14.726 ± 0.001 Å
• c: 17.899 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3881.5 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.3396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No