Information card for entry 1519480

Structure parameters

• Formula: C12 H16 Cl F8 N4 O4 P3
• Calculated formula: C12 H16 Cl F8 N4 O4 P3
• SMILES: ClP1(=NP2(OCC(F)(F)C(F)(F)CO2)=NP2(OCC(F)(F)C(F)(F)CO2)=N1)N1CCCC1
• Title of publication: C12H16ClF8N4O4P3
• 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: 873
• a: 20.1599 ± 0.001 Å
• b: 11.7656 ± 0.0006 Å
• c: 8.7964 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.45 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No