Information card for entry 4517005

Structure parameters

• Formula: C38 H48 N6 O13
• Calculated formula: C38 H48 N6 O13
• SMILES: O=C1N(C(=O)C(=CN1CCC(=O)OC)C)Cc1cc(cc(c1)CN1C(=O)C(=CN(CCC(=O)OC)C1=O)C)CN1C(=O)N(C=C(C1=O)C)CCC(=O)OC.OCC
• Title of publication: Solid-State Photochemical Reaction of Multisubstituted Thymine Derivatives
• Authors of publication: Udagawa, Akihiro; Johnston, Priscilla; Uekusa, Hidehiro; Koshima, Hideko; Saito, Kei; Asahi, Toru
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 6107
• a: 41.6712 ± 0.0009 Å
• b: 9.02761 ± 0.00018 Å
• c: 26.1878 ± 0.0005 Å
• α: 90°
• β: 128.247 ± 0.0009°
• γ: 90°
• Cell volume: 7737 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0787
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No