Information card for entry 2243263

Structure parameters

• Chemical name: Bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>N</i>)iron(II)
• Formula: C28 H26 Fe N4 O4 S2
• Calculated formula: C28 H26 Fe N4 O4 S2
• SMILES: [OH](C)[Fe]([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)(N=C=S)([OH]C)[n]1ccc(cc1)C(=O)c1ccccc1
• Title of publication: Crystal structure, synthesis and thermal properties of bis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)bis(methanol-κ<i>N</i>)iron(II)
• Authors of publication: Wellm, Carsten; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 276 - 280
• a: 12.1111 ± 0.0008 Å
• b: 7.2385 ± 0.0003 Å
• c: 16.1716 ± 0.0012 Å
• α: 90°
• β: 94.73 ± 0.008°
• γ: 90°
• Cell volume: 1412.87 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes