Information card for entry 2238944

Structure parameters

• Chemical name: μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)rubidium] acetonitrile disolvate
• Formula: C28 H54 N2 O12 P2 Rb2 S6
• Calculated formula: C28 H54 N2 O12 P2 Rb2 S6
• SMILES: [Rb]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[S-]P1(SP(=S)([S-])S1)=S.C(#N)C.[Rb]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(#N)C
• Title of publication: μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)rubidium] acetonitrile disolvate
• Authors of publication: Gjikaj, Mimoza; Pook, Niels-Patrick; Qarri, Flora
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m689
• a: 8.2261 ± 0.0009 Å
• b: 17.1054 ± 0.0015 Å
• c: 16.5895 ± 0.0018 Å
• α: 90°
• β: 95.52 ± 0.009°
• γ: 90°
• Cell volume: 2323.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No