Information card for entry 1519990

Structure parameters

• Formula: C4 H8 Cl4 N3 O2 P3
• Calculated formula: C4 H8 Cl4 N3 O2 P3
• SMILES: C1C(C)COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl
• Title of publication: C4H8Cl4N3O2P3
• 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: 485
• a: 12.3344 ± 0.0004 Å
• b: 13.3334 ± 0.0002 Å
• c: 15.9953 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2630.58 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No