Information card for entry 1511927

Structure parameters

• Formula: C24.5 H17 Br4 Cl N2
• Calculated formula: C24.5 H17 Br4 Cl N2
• SMILES: Brc1ccc(N(N(c2ccc(Br)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.C(Cl)Cl
• Title of publication: Facile Cu(I)-Catalyzed Oxidative Coupling of Anilines to Azo Compounds and Hydrazines with Diaziridinone under Mild Conditions.
• Authors of publication: Zhu, Yingguang; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1942 - 1945
• a: 11.2092 ± 0.001 Å
• b: 44.486 ± 0.004 Å
• c: 10.0656 ± 0.0008 Å
• α: 90°
• β: 102.053 ± 0.005°
• γ: 90°
• Cell volume: 4908.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No