Information card for entry 4116040

Structure parameters

• Formula: C18 H29 Cl2 Fe N12 O8
• Calculated formula: C18 H29 Cl2 Fe N12 O8
• SMILES: C1CNC2C3=[N](CCN3)[Fe]34([N]1=2)([N]1CCNC=1C1N3CCN=1)[N]1CCNC=1C1=[N]4CCN1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Intrinsic Barriers for Electron and Hydrogen Atom Transfer Reactions of Biomimetic Iron Complexes
• Authors of publication: Justine P. Roth; Scott Lovell; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5486 - 5498
• a: 13.214 ± 0.0002 Å
• b: 13.407 ± 0.0003 Å
• c: 15.731 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2786.91 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No