Information card for entry 7006688

Structure parameters

• Formula: C21 H48 Cl4 N10 O4 P6
• Calculated formula: C21 H48 Cl4 N10 O4 P6
• SMILES: C(C)(C)(C)NP1(=NP(=NP2(=N1)OCC1(CO2)COP2(=NP(=NP(=N2)(Cl)Cl)(NC(C)(C)C)NC(C)(C)C)OC1)(Cl)Cl)NC(C)(C)C
• 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: 10.659 ± 0.009 Å
• b: 11.329 ± 0.013 Å
• c: 17.94 ± 0.04 Å
• α: 83.85 ± 0.11°
• β: 74.77 ± 0.12°
• γ: 67.2 ± 0.13°
• Cell volume: 1927 ± 6 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: 0.1808
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3043
• Weighted residual factors for all reflections included in the refinement: 0.3299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No