Information card for entry 1515067

Structure parameters

• Common name: Hexyl-linked bis-thymine propanoate
• Chemical name: Hexyl-linked bis-thymine propanoate
• Formula: C24 H36 N4 O9
• Calculated formula: C24 H36 N4 O9
• SMILES: COC(=O)CCN1C=C(C)C(=O)N(C1=O)CCCCCCN1C(=O)C(C)=CN(C1=O)CCC(=O)OC.O
• Title of publication: Topochemical photo-reversible polymerization of a bioinspired monomer and its recovery and repolymerization after photo-depolymerization
• Authors of publication: Johnston, Priscilla; Braybrook, Carl; Saito, Kei
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 2301
• a: 22.4706 ± 0.0005 Å
• b: 9.36 ± 0.0019 Å
• c: 16.0501 ± 0.0003 Å
• α: 90°
• β: 131.959 ± 0.003°
• γ: 90°
• Cell volume: 2510.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.710699 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No