Information card for entry 1530394

Structure parameters

• Formula: C273 H261 Cl14 N O4
• Calculated formula: C273 H261 Cl14 N O4
• SMILES: ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O.O.O.O.N#CC.c12c(c(c(c(c1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(C3C(=C(C(c4ccc(c5c(c(c(c6ccc(c7c(c8ccccc8)c(c(c8ccc(C9C(=C(C(c%10ccc(c%11c(c(c(c%12ccc2cc%12)c(c%11c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc%10)C(=C9c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc8)c(c7c2ccccc2)c2ccccc2)c2ccccc2)cc6)c(c5c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc4)C(=C3c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1)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: 16.1937 ± 0.0015 Å
• b: 43.708 ± 0.004 Å
• c: 33.799 ± 0.003 Å
• α: 90°
• β: 92.7924 ± 0.0013°
• γ: 90°
• Cell volume: 23894 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2912
• Residual factor for significantly intense reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.3422
• Weighted residual factors for all reflections included in the refinement: 0.3803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No