Information card for entry 1545421

Structure parameters

• Formula: C36 H36 O8
• Calculated formula: C36 H36 O8
• SMILES: O1c2cc(OCCCC#CC#CCCCOc3cc(OCCCC#CC#CCCC1)cc(c3)C(=O)OC)cc(c2)C(=O)OC
• 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: 30.8999 ± 0.0007 Å
• b: 4.6942 ± 0.0001 Å
• c: 28.5604 ± 0.0007 Å
• α: 90°
• β: 120.027 ± 0.001°
• γ: 90°
• Cell volume: 3586.71 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No