Information card for entry 1513445

Structure parameters

• Common name: 2011mg01mcf01
• Formula: C70 H78 N2
• Calculated formula: C70 H78 N2
• SMILES: CC(C1=C=C(C#Cc2cccc(n2)C#CC(=C=C(C#CC#CC(=C=C(C#Cc2nc(C#CC(=C=C(C#CC#C1)C(C)(C)C)C(C)(C)C)ccc2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Preparation and Characterization of a Halogen-Bonded Shape-Persistent Chiral Alleno-acetylenic Inclusion Complex.
• Authors of publication: Castro-Fernández, Silvia; Lahoz, Inmaculada R.; Llamas-Saiz, Antonio L; Alonso-Gómez, José Lorenzo; Cid, María-Magdalena; Navarro-Vázquez, Armando
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1136 - 1139
• a: 33.2464 ± 0.0015 Å
• b: 6.863 ± 0.0005 Å
• c: 31.448 ± 0.002 Å
• α: 90°
• β: 109.185 ± 0.003°
• γ: 90°
• Cell volume: 6777 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No