Information card for entry 1520266

Structure parameters

• Formula: C6 H12 Cl6 N6 O4 P6
• Calculated formula: C6 H12 Cl6 N6 O4 P6
• SMILES: C1CC[O]2[P@@]3(=N[P@](=NP(=N3)(Cl)Cl)(Cl)[O]3CCCO[P@]43=N[P@@]2(=NP(=N4)(Cl)Cl)Cl)O1
• Title of publication: C6H12Cl6N6O4P6
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, Adem
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 408
• a: 8.0877 ± 0.0002 Å
• b: 8.4452 ± 0.0002 Å
• c: 9.3069 ± 0.0002 Å
• α: 104.517 ± 0.001°
• β: 101.38 ± 0.001°
• γ: 114.951 ± 0.001°
• Cell volume: 523.64 ± 0.02 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: 0.0312
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No