Information card for entry 7009661

Structure parameters

• Formula: C6 H15 I3 S
• Calculated formula: C6 H15 I3 S
• Title of publication: A vibrational spectroscopic, structural and quantum chemical study of the triiodide ion
• Authors of publication: Svensson, Per H.; Kloo, Lars
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2449
• a: 9.894 ± 0.002 Å
• b: 13.846 ± 0.003 Å
• c: 19.856 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2720.1 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.0735
• Goodness-of-fit parameter for significantly intense reflections: 2.559
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No