Information card for entry 2023166

Structure parameters

• Chemical name: Tricarbonyl[η^4^-6-<i>exo</i>-(triphenylphosphino)cyclohepta-2,4-dien-1-one]\ iron(0) tetrafluoroborate dichloromethane hemisolvate
• Formula: C28.5 H23 B Cl F4 Fe O4 P
• Calculated formula: C28.5 H23 B Cl F4 Fe O4 P
• Title of publication: Crystal structure of tricarbon-yl[η⁴-6-<i>exo</i>-(tri-phenyl-phosphino)cyclo-hepta-2,4-dien-1-one]iron(0) tetra-fluoro-borate.
• Authors of publication: Wong, Kelsey C.; Reinheimer, Eric W.; Nataro, Chip; Griffith, Daniel R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 746 - 750
• a: 9.9343 ± 0.0002 Å
• b: 10.9767 ± 0.0003 Å
• c: 26.4168 ± 0.0006 Å
• α: 86.993 ± 0.002°
• β: 82.468 ± 0.002°
• γ: 77.3 ± 0.002°
• Cell volume: 2785.09 ± 0.12 ų
• Cell temperature: 99.96 ± 0.18 K
• Ambient diffraction temperature: 99.96 ± 0.18 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No