Information card for entry 7015863

Structure parameters

• Formula: C10 H15 Cl3 N5 O P3
• Calculated formula: C10 H15 Cl3 N5 O P3
• SMILES: CN1CCCN[P@@]21=NP(=N[P@](=N2)(Oc1ccccc1)Cl)(Cl)Cl.CN1CCCN[P@]21=NP(=N[P@@](=N2)(Oc1ccccc1)Cl)(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: 9.6827 ± 0.0001 Å
• b: 22.3776 ± 0.0002 Å
• c: 16.0124 ± 0.0002 Å
• α: 90°
• β: 91.846 ± 0.001°
• γ: 90°
• Cell volume: 3467.7 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No