Information card for entry 1565737

Structure parameters

• Formula: C12 H8 Cl4 N3 O2 P3
• Calculated formula: C12 H8 Cl4 N3 O2 P3
• SMILES: ClP1(Cl)=NP2(Oc3ccccc3c3ccccc3O2)=NP(Cl)(Cl)=N1
• Title of publication: Synthesis, characterization and photophysical properties of cyclotriphosphazenes including heterocyclic rings
• Authors of publication: İbişoğlu, Hanife; Erdemir, Eda; Atilla, Devrim; Zorlu, Yunus; Şenkuytu, Elif
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119120
• a: 8.278 ± 0.003 Å
• b: 9.383 ± 0.003 Å
• c: 12.172 ± 0.004 Å
• α: 87.973 ± 0.009°
• β: 85.334 ± 0.009°
• γ: 76.965 ± 0.007°
• Cell volume: 917.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No