Information card for entry 7707092

Structure parameters

• Formula: C6 H12 Cl2 N4 O6 P4
• Calculated formula: C6 H12 Cl2 N4 O6 P4
• SMILES: [P@]12(=N[P@@]3(=N[P@]4(=N[P@@](=N1)(OCCO4)Cl)OCCO3)OCCO2)Cl
• Title of publication: Unexpected formation of ansa isomers enabled by phosphazene ring flexibility in the reactions of cyclotetraphosphazene with 1,2-ethanediol.
• Authors of publication: Palabıyık, Duygu; Mutlu Balcı, Ceylan; Allen, Christopher W.; Beşli, Serap
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 19
• Pages of publication: 6673 - 6681
• a: 16.7844 ± 0.001 Å
• b: 16.1909 ± 0.001 Å
• c: 23.1012 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6277.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No