Information card for entry 1545422

Structure parameters

• Formula: C52 H68 O8
• Calculated formula: C52 H68 O8
• SMILES: O1c2cc(OCCCCCCCC#CC#CCCCCCCCOc3cc(OCCCCCCCC#CC#CCCCCCCC1)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: 17.4115 ± 0.0005 Å
• b: 14.1588 ± 0.0004 Å
• c: 9.8695 ± 0.0003 Å
• α: 90°
• β: 101.432 ± 0.0013°
• γ: 90°
• Cell volume: 2384.82 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No