Information card for entry 4063841

Structure parameters

• Chemical name: [FcS(Ge2Si3Mes6)SFc]
• Formula: C88 H100 Fe2 Ge2 S2 Si3
• Calculated formula: C88 H100 Fe2 Ge2 S2 Si3
• SMILES: S([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[Ge]12[Si](c3c(cc(cc3C)C)C)(c3c(cc(cc3C)C)C)[Ge]([Si]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(S[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)[Si]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Tuning the Gap: Electronic Properties and Radical-Type Reactivities of Heteronuclear [1.1.1]Propellanes of Heavier Group 14 Elements
• Authors of publication: Nied, Dominik; Oña-Burgos, Pascual; Klopper, Wim; Breher, Frank
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1419
• a: 23.038 ± 0.005 Å
• b: 15.932 ± 0.003 Å
• c: 21.74 ± 0.004 Å
• α: 90°
• β: 107.82 ± 0.03°
• γ: 90°
• Cell volume: 7597 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.064
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No