Information card for entry 7720462

Structure parameters

• Formula: C91 H60 B2 F20 Fe4 N2 O12 S4
• Calculated formula: C91 H60 B2 F20 Fe4 N2 O12 S4
• Title of publication: Design of boron-decorated bimetallic iron complexes related to the active site of [FeFe]-hydrogenases and reactivity with hydride donors.
• Authors of publication: Bennour, Ines; Monnot, Victor; Schollhammer, Philippe; Chatelain, Lucile
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1915 - 1922
• a: 11.7611 ± 0.0004 Å
• b: 31.1858 ± 0.0012 Å
• c: 12.1671 ± 0.0005 Å
• α: 90°
• β: 91.854 ± 0.003°
• γ: 90°
• Cell volume: 4460.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No