Information card for entry 7158338

Structure parameters

• Formula: C16 H15 Cl3 N6 O2
• Calculated formula: C16 H15 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: 7.9266 ± 0.0005 Å
• b: 8.4539 ± 0.0006 Å
• c: 15.2045 ± 0.0009 Å
• α: 86.573 ± 0.005°
• β: 89.013 ± 0.005°
• γ: 65.02 ± 0.007°
• Cell volume: 921.87 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No