Information card for entry 4109328

Structure parameters

• Formula: C30 H55 Cl3 Fe N13 O13
• Calculated formula: C29.216 H53.04 Cl3 Fe N13 O12.804
• Title of publication: Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes
• Authors of publication: Elizabeth A. Mader; Ernest R. Davidson; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5153 - 5166
• a: 9.906 ± 0.003 Å
• b: 21.996 ± 0.007 Å
• c: 19.615 ± 0.006 Å
• α: 90°
• β: 104.005 ± 0.004°
• γ: 90°
• Cell volume: 4147 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No