Information card for entry 2242966

Structure parameters

• Chemical name: Tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
• Formula: C50 H36 Fe N6 O4 S2
• Calculated formula: C50 H36 Fe N6 O4 S2
• SMILES: [Fe](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)[n]1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Crystal structure, synthesis and thermal properties of tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
• Authors of publication: Wellm, Carsten; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 917 - 920
• a: 9.061 ± 0.0006 Å
• b: 20.9844 ± 0.0011 Å
• c: 11.2527 ± 0.0009 Å
• α: 90°
• β: 90.526 ± 0.009°
• γ: 90°
• Cell volume: 2139.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes