Information card for entry 7006691

Structure parameters

• Formula: C13 H16 Cl4 F8 N6 O8 P6
• Calculated formula: C13 H16 Cl4 F8 N6 O8 P6
• SMILES: C1C(C(COP2(=NP3(=NP(=N2)(OCC2(CO3)COP3(=NP(=NP4(=N3)OCC(C(CO4)(F)F)(F)F)(OC2)Cl)Cl)Cl)Cl)O1)(F)F)(F)F
• Title of publication: The structural and stereogenic properties of pentaerythritoxy-bridged cyclotriphosphazene derivatives: spiro-spiro, spiro-ansa and ansa-ansa isomers.
• Authors of publication: Coles, Simon J.; Davies, David B.; Eaton, Robert J.; Hursthouse, Michael B.; Kiliç, Adem; Shaw, Robert A.; Uslu, Aylin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 10
• Pages of publication: 1302 - 1312
• a: 10.5294 ± 0.0004 Å
• b: 21.3903 ± 0.0008 Å
• c: 13.5881 ± 0.0005 Å
• α: 90°
• β: 104.728 ± 0.002°
• γ: 90°
• Cell volume: 2959.85 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.6751 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No