Information card for entry 7019130

Structure parameters

• Formula: C3 H7 Cl4 N4 O P3
• Calculated formula: C3 H7 Cl4 N4 O P3
• SMILES: P12(=NP(=NP(=N1)(Cl)Cl)(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: 19.2125 ± 0.0016 Å
• b: 8.7839 ± 0.0007 Å
• c: 16.983 ± 0.0013 Å
• α: 90°
• β: 116.224 ± 0.006°
• γ: 90°
• Cell volume: 2571.1 ± 0.4 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No