Information card for entry 2211194

Structure parameters

• Chemical name: 2-[Bis(2-bromoethyl)amino]-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
• Formula: C13 H16 Br2 N4 O6
• Calculated formula: C13 H16 Br2 N4 O6
• SMILES: BrCCN(CCBr)c1c(N(=O)=O)cc(cc1C(=O)NCCO)N(=O)=O
• Title of publication: 2-[Bis(2-bromoethyl)amino]-<i>N</i>-(2-hydroxyethyl)-3,5-dinitrobenzamide
• Authors of publication: Atwell, Graham; Boyd, Peter D.W.; Denny, William A.; Yang, Shangjin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5080 - o5082
• a: 9.295 ± 0.0001 Å
• b: 9.9641 ± 0.0002 Å
• c: 19.1575 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1774.3 ± 0.04 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 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: 0.0167
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes