Information card for entry 2104370

Structure parameters

• Formula: C18 H24 N5 O4 P3
• Calculated formula: C18 H24 N5 O4 P3
• SMILES: C1CCOP2(=NP3(=NP(=N2)(Oc2ccccc2)Oc2ccccc2)NCCCO3)N1
• Title of publication: Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes <i>via</i> chiral high-performance liquid chromatography
• Authors of publication: Coles, Simon; Davies, David; Hursthouse, Michael; Yeşilot, Serkan; Çoşut, Bünyemin; Kılıç, Adem
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 355 - 362
• a: 38.7541 ± 0.0016 Å
• b: 10.1505 ± 0.0004 Å
• c: 10.555 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4152.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes