Information card for entry 1557803

Structure parameters

• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: C#Cc1ccccc1NC(=O)[C@H](Cl)c1ccccc1
• Title of publication: Polymeric Helical Structures à la Carte by Rational Design of Monomers
• Authors of publication: Cobos, Katherine; Rodríguez, Rafael; Domarco, Olaya; Fernández, Berta; Quiñoá, Emilio; Riguera, Ricardo; Freire, Félix
• Journal of publication: Macromolecules
• Year of publication: 2020
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3182 - 3193
• a: 4.9863 ± 0.0001 Å
• b: 11.0727 ± 0.0003 Å
• c: 24.1254 ± 0.0007 Å
• α: 90°
• β: 95.681 ± 0.002°
• γ: 90°
• Cell volume: 1325.46 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No