Information card for entry 2022423

Structure parameters

• Chemical name: (2,6-Dimethylphenolato){tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>',<i>S</i>''}iron(II)
• Formula: C29 H47 B Fe O S3
• Calculated formula: C29 H47 B Fe O S3
• 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: 11.496 ± 0.0019 Å
• b: 15.036 ± 0.002 Å
• c: 36.375 ± 0.006 Å
• α: 90°
• β: 91.664 ± 0.002°
• γ: 90°
• Cell volume: 6284.9 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes