Information card for entry 1519803

Structure parameters

• Formula: C3 H6 Cl9 N7 O P6
• Calculated formula: C3 H6 Cl9 N7 O P6
• SMILES: C1CCN(P2(=NP(=NP(=N2)(Cl)Cl)(Cl)Cl)O1)P1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
• Title of publication: C3H6Cl9N7OP6
• Authors of publication: Kilic, A.; Besli, S.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 352
• a: 8.2907 ± 0.0001 Å
• b: 8.9556 ± 0.0001 Å
• c: 15.0072 ± 0.0001 Å
• α: 95.402 ± 0.001°
• β: 95.11 ± 0.001°
• γ: 101.334 ± 0.001°
• Cell volume: 1081.05 ± 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: 0.0233
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No