Information card for entry 1516447

Structure parameters

• Common name: compound 17
• Chemical name: 3,5-bis(2-chloro-6-pyrazoxy)toluene
• Formula: C15 H10 Cl2 N4 O2
• Calculated formula: C15 H10 Cl2 N4 O2
• SMILES: c1(cncc(n1)Cl)Oc1cc(cc(c1)Oc1cncc(n1)Cl)C
• Title of publication: Selective Synthesis of Poly(m-phenylene oxides) over Oxacalixarenes
• Authors of publication: Wackerly, Jay Wm.; Meyer, Joseph M.; Crannell, W. Christian; King, Sarah B.; Katz, Jeffrey L.
• Journal of publication: Macromolecules
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 8181
• a: 6.9301 ± 0.0006 Å
• b: 7.9168 ± 0.0006 Å
• c: 14.3648 ± 0.0012 Å
• α: 101.341 ± 0.001°
• β: 101.8 ± 0.001°
• γ: 92.392 ± 0.001°
• Cell volume: 753.63 ± 0.11 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1352
• 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