Information card for entry 7015865

Structure parameters

• Formula: C9 H12 Cl3 N4 O2 P3
• Calculated formula: C9 H12 Cl3 N4 O2 P3
• SMILES: P1(=NP2(=NP(=N1)(Oc1ccccc1)Cl)NCCCO2)(Cl)Cl
• Title of publication: Competitive formation of cis and trans derivatives in the nucleophilic substitution reactions of cyclophosphazenes having a mono-spiro P-NHR group.
• Authors of publication: Beşli, Serap; Coles, Simon J.; Davies, David B.; Kılıç, Adem; Okutan, Elif; Shaw, Robert A.; Eçik, Esra Tanrıverdi; Çiftçi, Gönül Yenilmez
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4959 - 4969
• a: 11.6597 ± 0.0017 Å
• b: 8.0541 ± 0.001 Å
• c: 35.094 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3295.6 ± 0.8 ų
• Cell temperature: 296 ± 0.2 K
• Ambient diffraction temperature: 296 ± 0.2 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: 0.067
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No