Information card for entry 7239799

Structure parameters

• Formula: C8 H7 N Te
• Calculated formula: C8 H7 N Te
• Title of publication: Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.
• Authors of publication: Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 3817 - 3824
• a: 6.031 ± 0.004 Å
• b: 16.042 ± 0.011 Å
• c: 8.787 ± 0.007 Å
• α: 90°
• β: 95.82 ± 0.02°
• γ: 90°
• Cell volume: 845.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No