Information card for entry 8105835

Structure parameters

• Formula: C7 H9 I5 N4 O2
• Calculated formula: C7 H9 I5 N4 O2
• Title of publication: A cyclic I10 2− anion in the layered crystal structure of theophyllinium pentaiodide, C7H9I5N4O2
• Authors of publication: Reiss, Guido J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 737 - 739
• a: 9.46793 ± 0.0001 Å
• b: 11.58276 ± 0.00012 Å
• c: 16.41497 ± 0.00018 Å
• α: 90°
• β: 100.844 ± 0.001°
• γ: 90°
• Cell volume: 1768 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No