Information card for entry 7015862

Structure parameters

• Formula: C5 H13 Cl3 N5 O P3
• Calculated formula: C5 H13 Cl3 N5 O P3
• SMILES: COP1(=NP2(=NP(=N1)(Cl)Cl)N(C)CCCN2)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: 12.6777 ± 0.0004 Å
• b: 6.7209 ± 0.0002 Å
• c: 16.6315 ± 0.0005 Å
• α: 90°
• β: 95.214 ± 0.002°
• γ: 90°
• Cell volume: 1411.23 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No