Information card for entry 1519870

Structure parameters

• Formula: C12 H8 Cl8 F16 N6 O4 P6
• Calculated formula: C12 H8 Cl8 F16 N6 O4 P6
• SMILES: ClP1(Cl)=N[P@@]2(Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@]3(Cl)=NP(Cl)(Cl)=N[P@](Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@@](Cl)(=N1)N=2)=N3
• Title of publication: C24H16Cl16F32N12O8P12
• Authors of publication: Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 266
• a: 20.9041 ± 0.0007 Å
• b: 14.5008 ± 0.0005 Å
• c: 5.9078 ± 0.0002 Å
• α: 90°
• β: 102.021 ± 0.002°
• γ: 90°
• Cell volume: 1751.54 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No