Information card for entry 1505590

Structure parameters

• Formula: C24 H50 F12 N6 O12 S4
• Calculated formula: C24 H44 F12 N6 O12 S4
• SMILES: C1CC[NH2+]CCC[NH2+]CCCN1CCN1CCC[NH2+]CCC[NH2+]CCC1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: The synthesis of 1,2-bis(1,5,9-triazacyclododecyl)ethane: a showcase for the importance of the linker length within bis(alkylating) reagents.
• Authors of publication: Medina-Molner, Alfredo; Blacque, Olivier; Spingler, Bernhard
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4829 - 4831
• a: 15.13 ± 0.002 Å
• b: 14.1193 ± 0.0013 Å
• c: 20.129 ± 0.003 Å
• α: 90°
• β: 98.892 ± 0.013°
• γ: 90°
• Cell volume: 4248.4 ± 0.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.2178
• Residual factor for significantly intense reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.3067
• Weighted residual factors for all reflections included in the refinement: 0.3789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No