Information card for entry 7105395

Structure parameters

• Formula: C36 H45 Fe3 Na3 O5 S6 Sn3
• Calculated formula: C36 H39.5 Fe3 Na3 O5 S6 Sn3
• SMILES: [Sn]1(S[Sn](S[Sn](S1)([S-])[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)([S-])[cH]12[cH]3[cH]4[cH]5[cH]2[Fe]26783451[cH]1[cH]2[cH]6[cH]7[cH]81)([S-])[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]8[cH]29.[Na+].[Na+].[Na+].O.O.O.O=C(C)C.C(=O)(C)C
• Title of publication: Synthesis and reactivity of ferrocenyl functionalized Sn/S cages
• Authors of publication: Pöhlker, Christopher; Schellenberg, Inga; Pöttgen, Rainer; Dehnen, Stefanie
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2605
• a: 12.83 ± 0.003 Å
• b: 18.538 ± 0.004 Å
• c: 20.011 ± 0.004 Å
• α: 79.7 ± 0.03°
• β: 81.3 ± 0.03°
• γ: 81.1 ± 0.03°
• Cell volume: 4588.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No