Information card for entry 4324494

Structure parameters

• Formula: C33 H49 Br Fe N2 O
• Calculated formula: C33 H49 Br Fe N2 O
• SMILES: Br[Fe]1([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[O]1CCCC1
• Title of publication: Chemistry of Nitrosyliron Complexes Supported by a β-Diketiminate Ligand
• Authors of publication: Zachary J. Tonzetich; Florent Héroguel; Loi H. Do; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1570 - 1579
• a: 10.1792 ± 0.0006 Å
• b: 14.7884 ± 0.0008 Å
• c: 21.7305 ± 0.0013 Å
• α: 90°
• β: 93.357 ± 0.001°
• γ: 90°
• Cell volume: 3265.6 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No