Information card for entry 4032066

Structure parameters

• Chemical name: 1,4,8,11-tetra(prop-2-yn-1-yl)-1,4,8,11-tetraazacyclotetradecane-1,8-diium perchlorate
• Formula: C22 H34 Cl2 N4 O8
• Calculated formula: C22 H34 Cl2 N4 O8
• SMILES: C1C[NH+](CCCN(CC[NH+](CCCN1CC#C)CC#C)CC#C)CC#C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: A direct method for the N-tetraalkylation of azamacrocycles
• Authors of publication: Counsell, Andrew J.; Jones, Angus T.; Todd, Matthew H.; Rutledge, Peter J.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 2457
• a: 9.7218 ± 0.0003 Å
• b: 14.1376 ± 0.0002 Å
• c: 10.2523 ± 0.0002 Å
• α: 90°
• β: 115.65 ± 0.003°
• γ: 90°
• Cell volume: 1270.25 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No