Information card for entry 7702902

Structure parameters

• Chemical name: Diiodo(1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane)scandium(III) iodide acetonitrile solvate
• Formula: C14 H27 I3 N O4 S2 Sc
• Calculated formula: C14 H27 I3 N O4 S2 Sc
• Title of publication: Trivalent scandium, yttrium and lanthanide complexes with thia-oxa and selena-oxa macrocycles and crown ether coordination.
• Authors of publication: Champion, Martin J. D.; Farina, Paolo; Levason, William; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13179 - 13189
• a: 15.29 ± 0.001 Å
• b: 11.9434 ± 0.0008 Å
• c: 14.4913 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2646.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No