Information card for entry 1557805

Structure parameters

• Common name: S-m-ClMA
• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: Cl[C@H](C(=O)Nc1cc(ccc1)C#C)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: 4.9936 ± 0.0008 Å
• b: 10.8879 ± 0.0016 Å
• c: 23.631 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No