Information card for entry 7019136

Structure parameters

• Formula: C6 H13 Cl2 N4 O3 P3
• Calculated formula: C6 H13 Cl2 N4 O3 P3
• SMILES: P12(=N[P@]3(=N[P@@](=N1)(OCCCO3)Cl)Cl)N(CCO2)C
• Title of publication: Stereo-selectivity in a cyclotriphosphazene derivative bearing an exocyclic P-O moiety.
• Authors of publication: Eçik, Esra Tanrıverdi; Beşli, Serap; Ciftçi, Gönül Yenilmez; Davies, David B.; Kılıç, Adem; Yuksel, Fatma
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6715 - 6725
• a: 15.4585 ± 0.0004 Å
• b: 7.9301 ± 0.0002 Å
• c: 22.5964 ± 0.0006 Å
• α: 90°
• β: 97.09 ± 0.001°
• γ: 90°
• Cell volume: 2748.85 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No