Information card for entry 2022422

Structure parameters

• Chemical name: (Triphenylmethoxo){tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>''}iron(II)
• Formula: C40 H53 B Fe O S3
• Calculated formula: C40 H53 B Fe O S3
• SMILES: [Fe]12(OC(c3ccccc3)(c3ccccc3)c3ccccc3)[S](C[B](c3ccccc3)(C[S]1C(C)(C)C)C[S]2C(C)(C)C)C(C)(C)C
• Title of publication: Iron(II)‒alkoxide and ‒aryloxide complexes of a tris(thioether)borate ligand: synthesis, molecular structures, and implications on the origin of instability of their iron(II)‒catecholate counterpart
• Authors of publication: Wang, Peng; Yap, Glenn P. A.; Riordan, Charles G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 10.6835 ± 0.0015 Å
• b: 12.8042 ± 0.0018 Å
• c: 15.795 ± 0.002 Å
• α: 77.614 ± 0.003°
• β: 75.849 ± 0.003°
• γ: 70.332 ± 0.003°
• Cell volume: 1952.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes