Information card for entry 4517007

Structure parameters

• Formula: C26 H32 N4 O9
• Calculated formula: C26 H32 N4 O9
• SMILES: O=C1N(C(=O)N(CCC(=O)OC)C=C1C)Cc1cc(CN2C(=O)N(C=C(C2=O)C)CCC(=O)OC)ccc1.O
• 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: 10.943 ± 0.0007 Å
• b: 12.7063 ± 0.0008 Å
• c: 19.0931 ± 0.0012 Å
• α: 90°
• β: 95.517 ± 0.003°
• γ: 90°
• Cell volume: 2642.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1267
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No