Information card for entry 1519861

Structure parameters

• Formula: C18 H25 Cl N5 O2 P3
• Calculated formula: C18 H25 Cl N5 O2 P3
• SMILES: Cl[P@]12=N[P@@](OCCCN2)(=NP(=N1)(c1ccccc1)c1ccccc1)NCCCO
• Title of publication: C18H25ClN5O2P3
• Authors of publication: Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 298
• a: 9.7832 ± 0.0002 Å
• b: 10.042 ± 0.0002 Å
• c: 11.5984 ± 0.0002 Å
• α: 90°
• β: 109.228 ± 0.001°
• γ: 90°
• Cell volume: 1075.9 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No