Information card for entry 8105374

Structure parameters

• Formula: C8 H16 I5 N2 O
• Calculated formula: C8 H16 I5 N2 O
• Title of publication: Crystal structure of bis(1,3-phenylenedimethanaminium) bis(triiodide) tetraiodide – water (1/2) , C8H16I5N2O
• Authors of publication: Reiss, Guido J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1047 - 1050
• a: 34.18 ± 0.005 Å
• b: 7.6817 ± 0.0003 Å
• c: 21.421 ± 0.003 Å
• α: 90°
• β: 137.93 ± 0.03°
• γ: 90°
• Cell volume: 3769 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No