Information card for entry 1554035

Structure parameters

• Formula: C6 Br2 N4 O4 S
• Calculated formula: C6 Br2 N4 O4 S
• Title of publication: Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
• Authors of publication: Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 34
• Pages of publication: 11382 - 11390
• a: 9.167 ± 0.0005 Å
• b: 10.2561 ± 0.0005 Å
• c: 11.4773 ± 0.0006 Å
• α: 86.709 ± 0.004°
• β: 77.084 ± 0.004°
• γ: 76.289 ± 0.004°
• Cell volume: 1021.78 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No