Information card for entry 4500459

Structure parameters

• Formula: C21 H26 Br4 N4 O4 S
• Calculated formula: C21 H26 Br4 N4 O4 S
• SMILES: Brc1c([O-])c(Br)cc(S(=O)(=O)c2cc(Br)c([O-])c(Br)c2)c1.[NH2+]1CCN(CC1)CN1CC[NH2+]CC1
• Title of publication: Organic Complexes Built by Halogenated Molecules: Unexpectedin SituC‒N Bond Formation in Metal-Free Solvothermal Conditions
• Authors of publication: Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2035
• a: 10.278 ± 0.0004 Å
• b: 12.0006 ± 0.0003 Å
• c: 21.9936 ± 0.0006 Å
• α: 90°
• β: 95.19 ± 0.003°
• γ: 90°
• Cell volume: 2701.62 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No