Information card for entry 7130408

Structure parameters

• Formula: C14 H12 Cl I N2 O3
• Calculated formula: C14 H12 Cl I N2 O3
• SMILES: Ic1cnc(NC(=O)C)cc1.Clc1ccc(C(=O)O)cc1
• 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: 4.35 ± 0.0001 Å
• b: 11.5717 ± 0.0002 Å
• c: 15.4381 ± 0.0003 Å
• α: 78.041 ± 0.002°
• β: 88.92 ± 0.002°
• γ: 87.755 ± 0.002°
• Cell volume: 759.61 ± 0.03 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No