Information card for entry 8106355

Structure parameters

• Formula: C16 H21 I3 N8 O4
• Calculated formula: C16 H21 I3 N8 O4
• Title of publication: Crystal structure of caffeinium triiodide – caffeine (1/1), C16H21I3N8O4
• Authors of publication: Merkelbach, Johannes; Majewski, Martha A.; Reiss, Guido J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 941 - 944
• a: 14.7257 ± 0.0007 Å
• b: 10.5712 ± 0.0005 Å
• c: 16.7501 ± 0.0008 Å
• α: 90°
• β: 114.408 ± 0.002°
• γ: 90°
• Cell volume: 2374.4 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.0343
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No