Information card for entry 1558401

Structure parameters

• Formula: C33 H23 N O2
• Calculated formula: C33 H23 N O2
• SMILES: C#Cc1ccc(cc1)C#Cc1ccc(cc1)C#Cc1ccc(cc1)NC(=O)[C@H](c1ccccc1)OC
• 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: 5.3349 ± 0.0002 Å
• b: 8.0996 ± 0.0004 Å
• c: 58.179 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.95 ± 0.18 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: 0.1384
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No