Information card for entry 7015871

Structure parameters

• Formula: C12 H30 Br2 Cu N4
• Calculated formula: C12 H30 Br2 Cu N4
• SMILES: C1C[N](C)([Cu]23([N]1(CC[N]2(C)C)CC[N]3(C)C)Br)C.[Br-]
• Title of publication: Atom transfer radical addition (ATRA) catalyzed by copper complexes with tris[2-(dimethylamino)ethyl]amine (Me6TREN) ligand in the presence of free-radical diazo initiator AIBN.
• Authors of publication: Eckenhoff, William T.; Pintauer, Tomislav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4909 - 4917
• a: 12.0512 ± 0.0003 Å
• b: 12.0512 ± 0.0003 Å
• c: 12.0512 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.21 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No