Information card for entry 4128691

Structure parameters

• Formula: C24 H12 Br4 N2
• Calculated formula: C24 H12 Br4 N2
• SMILES: Brc1cc2n(c3c(c2cc1)ccc(Br)c3)n1c2cc(Br)ccc2c2ccc(Br)cc12
• 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: 12.044 ± 0.002 Å
• b: 12.843 ± 0.002 Å
• c: 15.312 ± 0.003 Å
• α: 111.06 ± 0.02°
• β: 97.93 ± 0.02°
• γ: 92.75 ± 0.02°
• Cell volume: 2176.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No