Information card for entry 1530395

Structure parameters

• Formula: C46 H52 Br2
• Calculated formula: C46 H52 Br2
• SMILES: Brc1c(c2ccc(cc2)C(C)(C)C)c(c(Br)c(c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: π-extended [12]cycloparaphenylenes: from a hexaphenylbenzene cyclohexamer to its unexpected C2-symmetric congener
• Authors of publication: Golling, Florian E.; Osella, Silvio; Quernheim, Martin; Wagner, Manfred; Beljonne, David; Müllen, Klaus
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7072
• a: 12.9767 ± 0.0009 Å
• b: 10.3514 ± 0.0006 Å
• c: 15.6662 ± 0.0009 Å
• α: 90°
• β: 105.739 ± 0.005°
• γ: 90°
• Cell volume: 2025.5 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No