Information card for entry 7006689

Structure parameters

• Formula: C5 H8 Cl8 N6 O4 P6
• Calculated formula: C5 H8 Cl8 N6 O4 P6
• SMILES: C1C2(COP3(=NP(=NP(=N3)(Cl)Cl)(Cl)Cl)O1)COP1(=NP(=NP(=N1)(OC2)Cl)(Cl)Cl)Cl
• 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: 6.1615 ± 0.0012 Å
• b: 7.8226 ± 0.0016 Å
• c: 24.125 ± 0.005 Å
• α: 96.23 ± 0.03°
• β: 95.03 ± 0.03°
• γ: 99.08 ± 0.03°
• Cell volume: 1134.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No