Information card for entry 4502116

Structure parameters

• Common name: 3,4-dicyano-1,2,5-telluradiazole
• Chemical name: 3,4-dicyano-1,2,5-telluradiazole
• Formula: C4 N4 Te
• Calculated formula: C4 N4 Te
• SMILES: [Te]1N=C(C#N)C(=N1)C#N
• 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: 5.983 ± 0.002 Å
• b: 7.781 ± 0.003 Å
• c: 12.932 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 602 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No