Information card for entry 7130409

Structure parameters

• Formula: C16 H17 I N2 O3
• Calculated formula: C16 H17 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: 15.6069 ± 0.0006 Å
• b: 4.7766 ± 0.0002 Å
• c: 22.7736 ± 0.0008 Å
• α: 90°
• β: 92.088 ± 0.003°
• γ: 90°
• Cell volume: 1696.6 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No