Information card for entry 1520272

Structure parameters

• Formula: C5 H13 Cl3 N5 O P3
• Calculated formula: C5 H13 Cl3 N5 O P3
• SMILES: CCN[P@]1(=N[P@]2(=NP(=N1)(Cl)Cl)NCCCO2)Cl.CCN[P@@]1(=N[P@@]2(=NP(=N1)(Cl)Cl)NCCCO2)Cl
• Title of publication: C5H13Cl3N5OP3
• Authors of publication: Hursthouse, Michael B.; Coles, Simon J.; Davies, David B.; Kilic, Adem
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 414
• a: 18.3051 ± 0.0005 Å
• b: 8.139 ± 0.0001 Å
• c: 39.2691 ± 0.0009 Å
• α: 90°
• β: 101.662 ± 0.001°
• γ: 90°
• Cell volume: 5729.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No