Information card for entry 1515406

Structure parameters

• Common name: MeOArylBisThyPropOate
• Chemical name: Methoxy Aryl Linked bis Thymine Propanoate
• Formula: C28 H34 N4 O10
• Calculated formula: C28 H34 N4 O10
• SMILES: COC(=O)CCN1C=C(C)C(=O)N(C1=O)Cc1cc(OC)c(cc1OC)CN1C(=O)C(C)=CN(C1=O)CCC(=O)OC
• Title of publication: Topochemical polymerization using bis-thyminyl monomers
• Authors of publication: Johnston, Priscilla; Wheldale, Dylan; Braybrook, Carl; Saito, Kei
• Journal of publication: Polymer Chemistry
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 4375
• a: 9.06 ± 0.0018 Å
• b: 16.13 ± 0.003 Å
• c: 9.92 ± 0.002 Å
• α: 90°
• β: 104.89 ± 0.03°
• γ: 90°
• Cell volume: 1401 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71253 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No