Information card for entry 4128690

Structure parameters

• Formula: C50.35 H66.5 B4 Cl2.9 N2 O8.9
• Calculated formula: C50.35 H66.5 B4 Cl2.9 N2 O8.9
• Title of publication: Lemniscular [16]Cycloparaphenylene: A Radially Conjugated Figure-Eight Aromatic Molecule.
• Authors of publication: Senthilkumar, Kabali; Kondratowicz, Mateusz; Lis, Tadeusz; Chmielewski, Piotr J.; Cybińska, Joanna; Zafra, José L; Casado, Juan; Vives, Thomas; Crassous, Jeanne; Favereau, Ludovic; Stępień, Marcin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7421 - 7427
• a: 11.357 ± 0.003 Å
• b: 19.873 ± 0.006 Å
• c: 24.561 ± 0.005 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 5539 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No