Information card for entry 1520142

Structure parameters

• Formula: C7 H14 Cl4 N3 O2 P3
• Calculated formula: C7 H14 Cl4 N3 O2 P3
• SMILES: C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)(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: 480
• a: 8.0334 ± 0.0001 Å
• b: 10.0791 ± 0.0002 Å
• c: 11.1829 ± 0.0003 Å
• α: 97.451 ± 0.001°
• β: 111.006 ± 0.001°
• γ: 103.992 ± 0.001°
• Cell volume: 796.48 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No