Information card for entry 1519818

Structure parameters

• Formula: C9 H18 Cl4 N3 O2 P3
• Calculated formula: C9 H18 Cl4 N3 O2 P3
• SMILES: C1C(COP2(=NP(=NP(=N2)(Cl)Cl)(O1)Cl)Cl)(CC)CCCC
• Title of publication: C9H18Cl4N3O2P3
• Authors of publication: Kilic, A.; Besli, S.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 317
• a: 11.4593 ± 0.0002 Å
• b: 16.8538 ± 0.0002 Å
• c: 19.0612 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3681.34 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No