Information card for entry 7019133

Structure parameters

• Common name: 309_494_A
• Formula: C9 H12 Cl3 N4 O2 P3
• Calculated formula: C9 H12 Cl3 N4 O2 P3
• SMILES: P12(=NP(=NP(=N1)(Cl)Cl)(Oc1ccccc1)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: 8.8585 ± 0.0002 Å
• b: 11.5296 ± 0.0003 Å
• c: 16.1551 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No