Information card for entry 1554034

Structure parameters

• Formula: C6 Br2 N4 O4 S
• Calculated formula: C6 Br2 N4 O4 S
• SMILES: c1(c(c(c(c2c1nsn2)Br)N(=O)=O)N(=O)=O)Br
• 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: 6.57487 ± 0.00008 Å
• b: 10.21418 ± 0.00012 Å
• c: 15.22634 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1022.55 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No