Information card for entry 7130414

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: 7.4358 ± 0.0002 Å
• b: 10.5039 ± 0.0002 Å
• c: 11.7955 ± 0.0003 Å
• α: 69.373 ± 0.001°
• β: 82.684 ± 0.002°
• γ: 73.631 ± 0.002°
• Cell volume: 826.87 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 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: 0.0414
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No