Information card for entry 2201086

Structure parameters

• Formula: C26 H32 Cl2 Fe N5 O2
• Calculated formula: C26 H32 Cl2 Fe N5 O2
• SMILES: c1cccc2C(=O)N3c4cc(c(cc4N4C(=O)c5[n]([Fe]34([n]12)(Cl)Cl)cccc5)C)C.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium dichloro[1,2-bis(2-pyridinecarboxamido)-4,5-dimethylbenzene]ferrate(III)
• Authors of publication: Lee, Sung Jea; Lee, Jun Yong; Kim, Cheal; Nam, Wonwoo; Kim, Youngmee
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: m191 - m193
• a: 11.0038 ± 0.001 Å
• b: 16.273 ± 0.002 Å
• c: 15.578 ± 0.002 Å
• α: 90°
• β: 100.789 ± 0.01°
• γ: 90°
• Cell volume: 2740.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes