Information card for entry 1514891

Structure parameters

• Formula: C52 H56 Cl2
• Calculated formula: C52 H56 Cl2
• SMILES: CC(c1ccc(cc1)c1cc(Cl)cc(c1c1c(cc(cc1c1ccc(cc1)C(C)(C)C)Cl)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
• Title of publication: π-Congested poly(paraphenylene) from 2,2′,6,6′-tetraphenyl-1,1′-biphenyl units: synthesis and structural characterization
• Authors of publication: Schlütter, Florian; Nishiuchi, Tomohiko; Enkelmann, Volker; Müllen, Klaus
• Journal of publication: Polymer Chemistry
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 2963
• a: 13.8723 ± 0.0004 Å
• b: 17.3314 ± 0.0003 Å
• c: 37.589 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9037.4 ± 0.3 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 3
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections: 0.1617
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No