Information card for entry 1519862

Structure parameters

• Formula: C15 H17 Cl2 N4 O P3
• Calculated formula: C15 H17 Cl2 N4 O P3
• SMILES: C1CCNP2(=NP(c3ccccc3)(c3ccccc3)=NP(=N2)(Cl)Cl)O1
• Title of publication: C15H17Cl2N4OP3
• Authors of publication: Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 302
• a: 9.4197 ± 0.0001 Å
• b: 9.4197 ± 0.0001 Å
• c: 42.348 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3757.57 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No