Information card for entry 1545424

Structure parameters

• Formula: C40 H38 O8
• Calculated formula: C40 H38 O8
• Title of publication: Chromogenic Tubular Polydiacetylenes from Topochemical Polymerization of Self-Assembled Macrocyclic Diacetylenes
• Authors of publication: Heo, Jung-Moo; Kim, Youngmee; Han, Seulki; Joung, Joonyoung F.; Lee, Sang-hwa; Han, Sejin; Noh, Jaegeun; Kim, Jaeyong; Park, Sungnam; Lee, Haiwon; Choi, Yoon Mi; Jung, Young-Sik; Kim, Jong-Man
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 900
• a: 5.3252 ± 0.0002 Å
• b: 14.5283 ± 0.0004 Å
• c: 14.8739 ± 0.0005 Å
• α: 63.9253 ± 0.0018°
• β: 87.608 ± 0.002°
• γ: 79.959 ± 0.002°
• Cell volume: 1016.99 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No