Information card for entry 4502118

Structure parameters

• Common name: 3-benzoylbenzo-2,1,3-telluradiazole
• Chemical name: 3-benzoylbenzo-2,1,3-telluradiazole
• Formula: C13 H8 N2 O Te
• Calculated formula: C13 H8 N2 O Te
• SMILES: [Te]1N=c2cc(ccc2=N1)C(=O)c1ccccc1
• Title of publication: Engineering Second-Order Nonlinear Optical Activity by Means of a Noncentrosymmetric Distortion of the [Te−N]2Supramolecular Synthon
• Authors of publication: Cozzolino, Anthony F.; Yang, Qin; Vargas-Baca, Ignacio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 4959
• a: 10.614 ± 0.016 Å
• b: 7.75 ± 0.011 Å
• c: 14.29 ± 0.02 Å
• α: 90°
• β: 96.82 ± 0.02°
• γ: 90°
• Cell volume: 1167 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No