Information card for entry 7015866

Structure parameters

• Formula: C8 H18 Cl3 N6 P3
• Calculated formula: C8 H18 Cl3 N6 P3
• SMILES: CN1CCCNP21=NP(=NP(=N2)(Cl)Cl)(N1CCCC1)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: 6.5976 ± 0.0001 Å
• b: 9.4568 ± 0.0002 Å
• c: 26.882 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.23 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No