Information card for entry 1519605

Structure parameters

• Formula: C11 H24 Cl3 N4 O5 P3
• Calculated formula: C11 H24 Cl3 N4 O5 P3
• SMILES: C1COCCOCCOCCOP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)NC(C)C
• Title of publication: C11H24Cl3N4O5P3
• Authors of publication: Shaw, Robert. A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 875
• a: 12.342 ± 0.003 Å
• b: 14.132 ± 0.003 Å
• c: 12.611 ± 0.003 Å
• α: 90°
• β: 90.835 ± 0.018°
• γ: 90°
• Cell volume: 2199.3 ± 0.9 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: 0.0822
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No