Information card for entry 7130416

Structure parameters

• Formula: C15 H15 Cl N2 O3
• Calculated formula: C15 H15 Cl 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: 15.3651 ± 0.0002 Å
• b: 4.47304 ± 0.00005 Å
• c: 21.7942 ± 0.0003 Å
• α: 90°
• β: 106.213 ± 0.0014°
• γ: 90°
• Cell volume: 1438.32 ± 0.03 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0363
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No