Information card for entry 1556879

Structure parameters

• Formula: C122 H72 B2 F48 Ni2 P4 S8
• Calculated formula: C122 H72 B2 F48 Ni2 P4 S8
• Title of publication: Redox, transmetalation, and stacking properties of tetrathiafulvalene-2,3,6,7-tetrathiolate bridged tin, nickel, and palladium compounds
• Authors of publication: Xie, Jiaze; Boyn, Jan-Niklas; Filatov, Alexander S.; McNeece, Andrew J.; Mazziotti, David A.; Anderson, John S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1066 - 1078
• a: 40.752 ± 0.003 Å
• b: 18.985 ± 0.0012 Å
• c: 17.7197 ± 0.0011 Å
• α: 90°
• β: 107.903 ± 0.002°
• γ: 90°
• Cell volume: 13045.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No