Information card for entry 1519858

Structure parameters

• Formula: C18 H24 N5 O2 P3
• Calculated formula: C18 H24 N5 O2 P3
• SMILES: P12(OCCCN2)=NP2(OCCCN2)=NP(=N1)(c1ccccc1)c1ccccc1
• Title of publication: C18H24N5O2P3
• Authors of publication: Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 289
• a: 10.6006 ± 0.0006 Å
• b: 9.5629 ± 0.0004 Å
• c: 19.5682 ± 0.0011 Å
• α: 90°
• β: 91.038 ± 0.002°
• γ: 90°
• Cell volume: 1983.35 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No