Information card for entry 7130412

Structure parameters

• Formula: C17 H19 I N2 O3
• Calculated formula: C17 H19 I N2 O3
• Title of publication: Evaluating structure-property relationship in a new family of mechanically flexible co-crystals
• Authors of publication: Abeysekera, Amila M.; Averkiev, Boris B.; Sinha, Abhijeet Shekhar; Aakeröy, Christer
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 4.5288 ± 0.0002 Å
• b: 12.8682 ± 0.0004 Å
• c: 15.284 ± 0.0004 Å
• α: 97.439 ± 0.002°
• β: 94.401 ± 0.003°
• γ: 93.065 ± 0.003°
• Cell volume: 878.8 ± 0.05 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0454
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No