Information card for entry 2020311

Structure parameters

• Chemical name: 2<i>H</i>-1,4-Benzotellurazin-3(4<i>H</i>)-one
• Formula: C8 H7 N O Te
• Calculated formula: C8 H7 N O Te
• SMILES: [Te]1c2ccccc2NC(=O)C1
• Title of publication: The first crystal structures of six- and seven-membered tellurium- and nitrogen-containing (Te—N) heterocycles: 2<i>H</i>-1,4-benzotellurazin-3(4<i>H</i>)-one and 2,3-dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
• Authors of publication: Myers, Joshua P.; Fronczek, Frank R.; Junk, Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 1 - 5
• a: 6.5667 ± 0.0009 Å
• b: 7.892 ± 0.001 Å
• c: 17.2051 ± 0.0015 Å
• α: 87.291 ± 0.009°
• β: 86.833 ± 0.005°
• γ: 65.99 ± 0.006°
• Cell volume: 812.95 ± 0.17 ų
• Cell temperature: 180 ± 0.5 K
• Ambient diffraction temperature: 180 ± 0.5 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: 0.0426
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes