Information card for entry 2022424

Structure parameters

• Chemical name: Bis{μ-tris[(<i>tert</i>-butylsulfanyl)methyl]phenylborato-κ^3^<i>S</i>,<i>S</i>':<i>S</i>''}bis[(phenolato-κ<i>O</i>)iron(II)] toluene disolvate
• Formula: C68 H102 B2 Fe2 O2 S6
• Calculated formula: C68 H102 B2 Fe2 O2 S6
• 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: 10.359 ± 0.003 Å
• b: 13.084 ± 0.004 Å
• c: 13.98 ± 0.004 Å
• α: 71.048 ± 0.005°
• β: 87.964 ± 0.005°
• γ: 82.954 ± 0.005°
• Cell volume: 1778.5 ± 0.9 ų
• Cell temperature: 200.15 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: 0.1045
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes