Information card for entry 1515405

Structure parameters

• Common name: PropBisThyPropOate
• Chemical name: Propyl-linked bis-thymine propanoate
• Formula: C21 H28 N4 O8
• Calculated formula: C21 H28 N4 O8
• SMILES: N1(C(=O)N(C=C(C1=O)C)CCC(=O)OC)CCCN1C(=O)N(CCC(=O)OC)C=C(C1=O)C
• 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: 9.613 ± 0.0019 Å
• b: 10.826 ± 0.002 Å
• c: 12.485 ± 0.003 Å
• α: 87.67 ± 0.03°
• β: 67.81 ± 0.03°
• γ: 73.16 ± 0.03°
• Cell volume: 1148 ± 0.5 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: 0.0883
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No