Information card for entry 1505769

Structure parameters

• Formula: C72 H62 N2 O3
• Calculated formula: C72 H60 N2 O3
• SMILES: [O-]C(=O)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.[NH+](=C(N[C@H](C)c1ccccc1)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1.c1ccccc1.[O]
• Title of publication: Temperature-Driven Switching of Helical Chirality of Poly[(4-carboxyphenyl)acetylene] Induced by a Single Amidine Enantiomer and Memory of the Diastereomeric Macromolecular Helicity
• Authors of publication: Hasegawa, Takashi; Morino, Kazuhide; Tanaka, Yoshie; Katagiri, Hiroshi; Furusho, Yoshio; Yashima, Eiji
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 482
• a: 10.4158 ± 0.0008 Å
• b: 22.2961 ± 0.0016 Å
• c: 24.9796 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5801.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No