Information card for entry 7005606

Structure parameters

• Formula: C3 H8 Cl3 N4 O2 P3
• Calculated formula: C3 H8 Cl3 N4 O2 P3
• SMILES: COP12=NP(=NP(=N1)(Cl)Cl)(OCCN2)Cl
• Title of publication: A spiro to ansa rearrangement in cyclotriphosphazene derivatives.
• Authors of publication: Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Shaw, Robert A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2792 - 2801
• a: 6.7181 ± 0.0005 Å
• b: 12.6485 ± 0.0012 Å
• c: 13.7542 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1168.75 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No