Information card for entry 2202866

Structure parameters

• Chemical name: bis(1,4,7-trithiacyclononane-S,S',S")-iron(II) bis(perchlorate)
• Formula: C12 H24 Cl2 Fe O8 S6
• Calculated formula: C12 H24 Cl2 Fe O8 S6
• SMILES: [Fe]1234([S]5CC[S]1CC[S]3CC5)[S]1CC[S]2CC[S]4CC1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Bis(1,4,7-trithiacyclononane-κ^3^<i>S,S</i>',<i>S</i>'')iron(II) bis(perchlorate)
• Authors of publication: Green, Tyler W.; Krause Bauer, Jeanette A.; Connick, William B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m953 - m954
• a: 8.7854 ± 0.0002 Å
• b: 11.3729 ± 0.0001 Å
• c: 11.5862 ± 0.0003 Å
• α: 85.828 ± 0.001°
• β: 84.276 ± 0.001°
• γ: 73.129 ± 0.001°
• Cell volume: 1101.13 ± 0.04 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes