Information card for entry 1519469

Structure parameters

• Formula: C9 H15 Cl2 F4 N4 O3 P3
• Calculated formula: C9 H15 Cl2 F4 N4 O3 P3
• SMILES: C1C(C(COP2(=NP(=NP(=N2)(N2CCCC2)OC)(O1)Cl)Cl)(F)F)(F)F
• Title of publication: C9H15Cl2F4N4O3P3
• Authors of publication: Shaw, Robert. A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 874
• a: 8.2682 ± 0.0002 Å
• b: 13.1798 ± 0.0004 Å
• c: 16.1482 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759.72 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No