Information card for entry 1520329

Structure parameters

• Formula: C12 H18 F3 N3 O3
• Calculated formula: C12 H18 F3 N3 O3
• SMILES: FC(F)(F)C(=O)[O-].O=C(C[C@H]1N2C(=[NH+]C[C@@H]2CCC1)N)C.FC(F)(F)C(=O)[O-].O=C(C[C@@H]1N2C(=[NH+]C[C@H]2CCC1)N)C
• Title of publication: C12H18F3N3O3
• Authors of publication: Murphy, Patrick J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1048
• a: 7.9832 ± 0.0006 Å
• b: 8.8773 ± 0.0007 Å
• c: 12.1929 ± 0.001 Å
• α: 95.866 ± 0.003°
• β: 107.215 ± 0.004°
• γ: 114.5 ± 0.004°
• Cell volume: 725.49 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1279
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No