Information card for entry 1519871

Structure parameters

• Formula: C6 H4 Cl4 F8 N3 O2 P3
• Calculated formula: C6 H4 Cl4 F8 N3 O2 P3
• SMILES: C1C(C(C(C(COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(F)F)(F)F)(F)F)(F)F
• Title of publication: C6H4Cl4F8N3O2P3
• Authors of publication: Davies, David B.; Kilic, A.; Besli, S.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 267
• a: 6.0475 ± 0.0004 Å
• b: 27.1376 ± 0.0015 Å
• c: 10.4986 ± 0.0007 Å
• α: 90°
• β: 96.177 ± 0.003°
• γ: 90°
• Cell volume: 1712.97 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No