Information card for entry 4504523

Structure parameters

• Formula: C8 H8 Br2 N2 O S Te
• Calculated formula: C8 H8 Br2 N2 O S Te
• SMILES: C12=N[Te]N=C2C(=CC=C1Br)Br.CS(C)=O
• Title of publication: The Effect of Steric Hindrance on the Association of Telluradiazoles through Te−N Secondary Bonding Interactions
• Authors of publication: Cozzolino, Anthony F.; Britten, James F.; Vargas-Baca, Ignacio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 181
• a: 6.9047 ± 0.0016 Å
• b: 8.4309 ± 0.0019 Å
• c: 11.932 ± 0.003 Å
• α: 100.118 ± 0.007°
• β: 104.354 ± 0.007°
• γ: 109.822 ± 0.007°
• Cell volume: 606.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No