Information card for entry 7005610

Structure parameters

• Formula: C8 H9 Cl3 N3 O3 P3
• Calculated formula: C8 H9 Cl3 N3 O3 P3
• SMILES: C1COP2(=NP(=NP(=N2)(Cl)Cl)(Oc2ccccc2)Cl)O1
• 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: 8.5409 ± 0.0002 Å
• b: 17.1394 ± 0.0003 Å
• c: 10.6213 ± 0.0003 Å
• α: 90°
• β: 109.588 ± 0.001°
• γ: 90°
• Cell volume: 1464.83 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No