Information card for entry 7043155

Structure parameters

• Common name: NO2-pz-py-Br
• Chemical name: 2-bromo-6-(4-pyrazol-1-yl)pyridine
• Formula: C8 H5 Br N4 O2
• Calculated formula: C8 H5 Br N4 O2
• SMILES: c1(cccc(n1)n1cc(cn1)N(=O)=O)Br
• Title of publication: Synthesis and Electronic Investigation of Mono- and Di-substituted 4-Nitro- and 4-Amino-bis(pyrazol-1-yl)pyridine-type Ligands and Luminescent Eu(III) Derivatives
• Authors of publication: Strohecker, Daniel; Lynch, Vincent; Holliday, Bradley; Jones, Richard A.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 5.182 ± 0.0014 Å
• b: 8.556 ± 0.003 Å
• c: 11.285 ± 0.003 Å
• α: 77.698 ± 0.007°
• β: 81.398 ± 0.007°
• γ: 75.758 ± 0.007°
• Cell volume: 471.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No