Information card for entry 4132218

Structure parameters

• Formula: C15 H11 Cl N2 O3
• Calculated formula: C15 H11 Cl N2 O3
• SMILES: c1(cc(ccc1)C(=O)O)C#N.c1c(ccc(c1)Cl)C(=O)N
• Title of publication: Acid···Amide Supramolecular Synthon in Cocrystals: From Spectroscopic Detection to Property Engineering.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6361 - 6373
• a: 3.832 ± 0.004 Å
• b: 30.51 ± 0.03 Å
• c: 11.789 ± 0.011 Å
• α: 90°
• β: 90.809 ± 0.009°
• γ: 90°
• Cell volume: 1378 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No