Information card for entry 7006687

Structure parameters

• Formula: C5 H8 Cl8 N6 O4 P6
• Calculated formula: C5 H8 Cl8 N6 O4 P6
• SMILES: P1(Cl)(Cl)=NP2(OCC3(COP4(OC3)=NP(Cl)(Cl)=NP(Cl)(Cl)=N4)CO2)=NP(Cl)(Cl)=N1
• 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: 11.659 ± 0.002 Å
• b: 14.096 ± 0.003 Å
• c: 14.038 ± 0.003 Å
• α: 90°
• β: 90.89 ± 0.03°
• γ: 90°
• Cell volume: 2306.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No