Information card for entry 7101166

Structure parameters

• Formula: C26 H24 N2 O6
• Calculated formula: C26 H24 N2 O6
• SMILES: c1(ccccc1c1c(cccc1)C(=O)O)C(=O)O.c1(=O)ccc(c[nH]1)C.c1(=O)ccc(c[nH]1)C
• Title of publication: A new [2+2] photodimerization of 5-chloro- and 5-methyl-2-pyridone in their inclusion complexes with 1,1f-biphenyl-2,2f-dicarboxylic acid as a model for DNA damage by photodimerization of its thymine component
• Authors of publication: Fumio Toda; Shinji Toyota
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 5
• a: 15.111 ± 0.0003 Å
• b: 15.0153 ± 0.0003 Å
• c: 10.1193 ± 0.0003 Å
• α: 90°
• β: 96.0058 ± 0.0007°
• γ: 90°
• Cell volume: 2283.43 ± 0.09 ų
• Cell temperature: 173.2 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 significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No