Information card for entry 1520144

Structure parameters

• Formula: C3 H4 Br Cl4 N4 O4 P3
• Calculated formula: C3 H4 Br Cl4 N4 O4 P3
• SMILES: C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)(N(=O)=O)Br
• Title of publication: C3H4BrCl4N4O4P3
• 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: 487
• a: 13.0288 ± 0.0004 Å
• b: 12.2797 ± 0.0004 Å
• c: 18.0331 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2885.11 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No