Information card for entry 1515407

Structure parameters

• Common name: DiEtOArylBisThyPropOate
• Chemical name: DiEtOArylBisThyPropOate
• Formula: C30 H38 N4 O10
• Calculated formula: C30 H38 N4 O10
• SMILES: CCOc1cc(CN2C(=O)C(C)=CN(C2=O)CCC(=O)OC)c(cc1CN1C(=O)C(C)=CN(C1=O)CCC(=O)OC)OCC
• 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: 11.598 ± 0.002 Å
• b: 13.027 ± 0.003 Å
• c: 13.432 ± 0.003 Å
• α: 75.17 ± 0.03°
• β: 72.07 ± 0.03°
• γ: 69.32 ± 0.03°
• Cell volume: 1781.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2796
• Weighted residual factors for all reflections included in the refinement: 0.3108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No