Information card for entry 1558400

Structure parameters

• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: N(C(=O)[C@H](OC)c1ccccc1)c1ccc(cc1)C#Cc1ccc(cc1)C#C
• Title of publication: Chiral Information Harvesting in Helical Poly(acetylene) Derivatives Using Oligo(p-phenyleneethynylene)s as Spacers
• Authors of publication: Fernandez, Zulema; Fernández, Berta; Quiñoá, Emilio; Riguera, Ricardo; Freire, Felix
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 5.2753 ± 0.0002 Å
• b: 8.2287 ± 0.0002 Å
• c: 45.0822 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1956.97 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No