Information card for entry 7105396

Structure parameters

• Formula: C40 H36 Fe4 S6 Sn4
• Calculated formula: C40 H36 Fe4 S6 Sn4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[cH]8[cH]6[cH]12)[Sn]12S[Sn]3([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)S[Sn](S1)([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)S[Sn]([c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)(S2)S3
• 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: 13.967 ± 0.003 Å
• b: 13.967 ± 0.003 Å
• c: 11.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0431
• 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: No
• Has Fobs: No