Information card for entry 1520143

Structure parameters

• Formula: C7 H14 Cl4 N3 O2 P3
• Calculated formula: C7 H14 Cl4 N3 O2 P3
• SMILES: C1C(CO[P@]2(=N[P@](=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(CC)CC
• Title of publication: C7H14Cl4N3O2P3
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, A.; Uslu, A.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 481
• a: 15.9483 ± 0.0005 Å
• b: 12.1905 ± 0.0003 Å
• c: 16.5233 ± 0.0004 Å
• α: 90°
• β: 99.189 ± 0.002°
• γ: 90°
• Cell volume: 3171.2 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No