Information card for entry 2020312

Structure parameters

• Chemical name: 2,3-Dihydro-1,5-benzotellurazepin-4(5<i>H</i>)-one
• Formula: C9 H9 N O Te
• Calculated formula: C9 H9 N O Te
• SMILES: [Te]1c2c(NC(=O)CC1)cccc2
• 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: 7.7404 ± 0.0003 Å
• b: 9.6523 ± 0.0005 Å
• c: 24.4699 ± 0.001 Å
• α: 90°
• β: 96 ± 0.002°
• γ: 90°
• Cell volume: 1818.2 ± 0.14 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes