Information card for entry 7020684

Structure parameters

• Common name: diiodo(1,4,7-trioxa-10,13-dithiacyclopentadecane)calcium(ii)
• Chemical name: diiodo(1,4,7-trioxa-10,13-dithiacyclopentadecane)calcium(II)
• Formula: C10 H20 Ca I2 O3 S2
• Calculated formula: C10 H20 Ca I2 O3 S2
• SMILES: [Ca]1234(I)(I)[S]5CC[O]4CC[O]3CC[O]2CC[S]1CC5
• 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: 10.027 ± 0.004 Å
• b: 13.924 ± 0.005 Å
• c: 12.848 ± 0.005 Å
• α: 90°
• β: 101.82 ± 0.04°
• γ: 90°
• Cell volume: 1755.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No