Information card for entry 7114197

Structure parameters

• Formula: C6 H Br2 N3 O6
• Calculated formula: C6 H Br2 N3 O6
• SMILES: c1(c(c(cc(c1Br)N(=O)=O)N(=O)=O)Br)N(=O)=O
• Title of publication: 1,3-Dibromo-2,4,6-trinitrobenzene (DBTNB). Crystal engineering and perfect polar alignment of two-dimensional hyperpolarizable chromophores
• Authors of publication: Thallapally, Praveen K.; Desiraju, Gautam R.; Bagieu-Beucher, Muriel; Masse, René; Bourgogne, Cyril; Nicoud, Jean-François
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1052
• a: 10.4037 ± 0.0005 Å
• b: 8.095 ± 0.0004 Å
• c: 6.3192 ± 0.0003 Å
• α: 90°
• β: 98.835 ± 0.004°
• γ: 90°
• Cell volume: 525.88 ± 0.04 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections: 1.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No