Information card for entry 7020685

Structure parameters

• Common name: Diaqua-1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-calcium diiodide
• Chemical name: Diaqua-1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane-calcium diiodide
• Formula: C12 H28 Ca I2 O6 S2
• Calculated formula: C12 H26 Ca I2 O6 S2
• SMILES: [Ca]12345([S]6CC[O]2CC[O]3CC[S]1CC[O]4CC[O]5CC6)([OH2])[OH2].[I-].[I-]
• Title of publication: s-Block chalcogenoether chemistry‒thio- and selenoether coordination with hard Group 2 ions.
• Authors of publication: Farina, Paolo; Levason, William; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 89 - 99
• a: 9.313 ± 0.003 Å
• b: 11.947 ± 0.004 Å
• c: 19.736 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No