Information card for entry 7151253

Structure parameters

• Formula: C36 H41 Cl3 N6 O
• Calculated formula: C36 H41 Cl3 N6 O
• SMILES: n1ccccc1N/N=C/c1cc(cc2c1Oc1c(C2(C)C)cc(cc1/C=N/Nc1ncccc1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Selective product amplification of thymine photodimer by recognition-directed supramolecular assistance.
• Authors of publication: Skene, W. G.; Berl, Volker; Risler, Hélène; Khoury, Richard; Lehn, Jean-Marie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 19
• Pages of publication: 3652 - 3663
• a: 15.28 ± 0.003 Å
• b: 22.54 ± 0.005 Å
• c: 10.51 ± 0.002 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 3619.8 ± 1.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• 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: 0.1183
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections: 0.1935
• Weighted residual factors for significantly intense reflections: 0.1652
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No