Information card for entry 1519829

Structure parameters

• Formula: C18 H24 N5 O2 P3 S2
• Calculated formula: C18 H24 N5 O2 P3 S2
• SMILES: c1(ccccc1)SP1(=NP2(=NP3(=N1)NCCCO3)NCCCO2)Sc1ccccc1
• Title of publication: C18H24N5O2P3S2
• 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: 312
• a: 11.4892 ± 0.0001 Å
• b: 11.4892 ± 0.0001 Å
• c: 16.7646 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.96 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0583
• 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