Information card for entry 2220454

Structure parameters

• Chemical name: Chlorido{N,N'-o-phenylene-[6,6'-ethylenebis(pyridine-2-carboxamide)]}iron(III)
• Formula: C20 H14 Cl Fe N4 O2
• Calculated formula: C20 H14 Cl Fe N4 O2
• SMILES: [Fe]123(Cl)N4C(=O)c5[n]1c(ccc5)CCc1[n]2c(ccc1)C(=O)N3c1c4cccc1
• Title of publication: Chlorido{<i>N</i>,<i>N</i>'-<i>o</i>-phenylene-[6,6'-ethylenebis(pyridine-2-carboxamide)]}iron(III)
• Authors of publication: Yang, Li; Tang, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m44
• a: 11.8532 ± 0.0002 Å
• b: 8.2028 ± 0.0001 Å
• c: 19.3507 ± 0.0003 Å
• α: 90°
• β: 106.889 ± 0.001°
• γ: 90°
• Cell volume: 1800.31 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes