Information card for entry 4318280

Structure parameters

• Common name: NacNacFeCl2
• Formula: C29 H41 Cl2 Fe N2
• Calculated formula: C29 H41 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Characterization of Three-Coordinate and Related β-Diketiminate Derivatives of Manganese, Iron, and Cobalt
• Authors of publication: Arunashree Panda; Matthias Stender; Robert J. Wright; Marilyn M. Olmstead; Peter Klavins; Philip P. Power
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3909 - 3916
• a: 12.5392 ± 0.0006 Å
• b: 19.5799 ± 0.0009 Å
• c: 13.1323 ± 0.0006 Å
• α: 90°
• β: 117.136 ± 0.001°
• γ: 90°
• Cell volume: 2869.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No