Information card for entry 1556878

Structure parameters

• Formula: C57 H53.5 B F24 N0.5 O0.5 S8 Sn2
• Calculated formula: C57 H53.5 B F24 N0.5 O0.5 S8 Sn2
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C12=C(S[Sn](CCCC)([O]3CCCC3)(S1)CCCC)SC(=C1SC3=C(S1)S[Sn](CCCC)(CCCC)S3)S2.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C12=C(S[Sn](CCCC)([N]#CC)(S1)CCCC)SC(=C1SC3=C(S1)S[Sn](CCCC)(CCCC)S3)S2
• 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: 9.5804 ± 0.0015 Å
• b: 23.505 ± 0.004 Å
• c: 30.294 ± 0.005 Å
• α: 90°
• β: 97.92 ± 0.004°
• γ: 90°
• Cell volume: 6756.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1244
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No