Information card for entry 7015877

Structure parameters

• Chemical name: 4-(2-(dimethylammonio)ethyl)-1,1-dimethylpiperazinium chloride
• Formula: C10 H25 Cl2 N3
• Calculated formula: C10 H25 Cl2 N3
• SMILES: [Cl-].[Cl-].[N+]1(CCN(CC[NH+](C)C)CC1)(C)C
• 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: 11.5195 ± 0.0006 Å
• b: 6.2653 ± 0.0003 Å
• c: 19.3532 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1396.78 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No