Information card for entry 4108882

Structure parameters

• Formula: C35 H42 Fe N6 O3 S2
• Calculated formula: C35 H42 Fe N6 O3 S2
• Title of publication: Elucidating the Mechanism of a Two-Step Spin Transition in a Nanoporous Metal-Organic Framework
• Authors of publication: Gregory J. Halder; Karena W. Chapman; Suzanne M. Neville; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17552 - 17562
• a: 14.739 ± 0.004 Å
• b: 14.739 ± 0.004 Å
• c: 16.662 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3620 ± 2 ų
• Cell temperature: 25 ± 2 K
• Ambient diffraction temperature: 25 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No