Information card for entry 1515066

Structure parameters

• Common name: Butyl-linked bis-thymine propanoate
• Chemical name: Butyl-linked bis-thymine propanoate
• Formula: C22 H30 N4 O8
• Calculated formula: C22 H30 N4 O8
• SMILES: COC(=O)CCN1C=C(C)C(=O)N(C1=O)CCCCN1C(=O)C(C)=CN(C1=O)CCC(=O)OC
• 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: 9.58 ± 0.0019 Å
• b: 16.55 ± 0.003 Å
• c: 7.69 ± 0.0015 Å
• α: 90°
• β: 112.13 ± 0.03°
• γ: 90°
• Cell volume: 1129.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71253 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No