Information card for entry 7158337

Structure parameters

• Formula: C16 H17 Cl3 N6 O2
• Calculated formula: C16 H17 Cl3 N6 O2
• Title of publication: Photophysics, photochemistry and bioimaging application of 8-azapurine derivatives.
• Authors of publication: Eltyshev, Alexander K.; Agafonova, Irina A.; Minin, Artem S.; Pozdina, Varvara A.; Shevirin, Vadim A.; Slepukhin, Pavel A.; Benassi, Enrico; Belskaya, Nataliya P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9880 - 9896
• a: 8.1174 ± 0.0006 Å
• b: 18.2984 ± 0.0012 Å
• c: 12.9072 ± 0.0008 Å
• α: 90°
• β: 101.79 ± 0.007°
• γ: 90°
• Cell volume: 1876.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No