Information card for entry 2200370

Structure parameters

• Formula: C24 H46 N6
• Calculated formula: C24 H46 N6
• SMILES: C[C@@H]1N[C@@H](C)CN(CCC#N)C(C)(C)C[C@H](N[C@@H](CN(C(C1)(C)C)CCC#N)C)C
• Title of publication: <i>trans</i>-(3<i>S</i>,5<i>S</i>,10<i>R</i>,12<i>R</i>)-1,8-Bis(2-cyanoethyl)-<i>C</i>-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
• Authors of publication: Roy, Tapashi G.; Hazari, Saroj K. S.; Dey, Benu K.; Miah, H. A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o524 - o525
• a: 7.974 ± 0.003 Å
• b: 17.685 ± 0.004 Å
• c: 9.007 ± 0.006 Å
• α: 90°
• β: 98.74 ± 0.04°
• γ: 90°
• Cell volume: 1255.4 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes