Information card for entry 7117188

Structure parameters

• Common name: cyclophanetriene
• Chemical name: CPDTV
• Formula: C46 H43 Cl3 S6
• Calculated formula: C46 H43 Cl3 S6
• SMILES: c12cc3c(c4c(C3(CC)CC)cc(C=Cc3cc5c(c6c(C5(CC)CC)cc(C=Cc5cc7c(c8c(C7(CC)CC)cc(C=C1)s8)s5)s6)s3)s4)s2.C(Cl)(Cl)Cl
• Title of publication: A donor-acceptor conjugated block copolymer of poly(arylenevinylene)s by ring-opening metathesis polymerization
• Authors of publication: Shu-Wei Chang; Masaki Horie
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9113
• a: 9.4165 ± 0.0004 Å
• b: 19.7949 ± 0.0007 Å
• c: 45.588 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8497.5 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No