Information card for entry 2240231

Structure parameters

• Chemical name: Iodidotris(tetrahydrofuran-κ<i>O</i>)lithium
• Formula: C12 H24 I Li O3
• Calculated formula: C12 H24 I Li O3
• SMILES: [Li](I)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: About the polymorphism of [Li(C~4~H~8~O)~3~]I: crystal structures of trigonal and tetragonal polymorphs
• Authors of publication: Gärtner, Stefanie; Gärtner, Tobias; Gschwind, Ruth-Maria; Korber, Nikolaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 555 - 558
• a: 10.253 ± 0.0014 Å
• b: 10.253 ± 0.0014 Å
• c: 8.425 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 767 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes