Information card for entry 1505592

Structure parameters

• Formula: C26 H52 F12 N6 O13 S4
• Calculated formula: C26 H51 F12 N6 O13 S4
• SMILES: C1CCN2C[N+]1(CCC[NH2+]CCC2)CCN1CCC[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-].CO
• 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: 10.9082 ± 0.0019 Å
• b: 15.094 ± 0.003 Å
• c: 15.126 ± 0.003 Å
• α: 67.366 ± 0.014°
• β: 86.69 ± 0.015°
• γ: 70.747 ± 0.014°
• Cell volume: 2163.3 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.2896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No