Information card for entry 8107280

Structure parameters

• Formula: C7 H11 I3 N4 O3
• Calculated formula: C7 H11 I3 N4 O3
• Title of publication: An I 6 2 − ${μathrm{I}}_{6}^{2-}$ anion in the crystal structure of theophyllinium triiodide monohydrate, C7H11I3N4O3
• Authors of publication: Reiss, Guido J.; Wyshusek, Maik; Rheinländer, Jana C.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1017 - 1020
• a: 9.28478 ± 0.00014 Å
• b: 12.2214 ± 0.0002 Å
• c: 13.4088 ± 0.0002 Å
• α: 76.2062 ± 0.0014°
• β: 88.2421 ± 0.0013°
• γ: 89.4102 ± 0.0013°
• Cell volume: 1476.95 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No