Information card for entry 7019131

Structure parameters

• Formula: C4 H10 Cl3 N4 O2 P3
• Calculated formula: C4 H10 Cl3 N4 O2 P3
• SMILES: P12(=NP(=NP(=N1)(Cl)Cl)(OC)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: 29.79 ± 0.003 Å
• b: 6.5492 ± 0.0006 Å
• c: 15.5333 ± 0.0014 Å
• α: 90°
• β: 114.598 ± 0.001°
• γ: 90°
• Cell volume: 2755.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No