Information card for entry 4108879

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: 14.8257 ± 0.0016 Å
• b: 14.8278 ± 0.0016 Å
• c: 16.7187 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3675.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No