Information card for entry 2020572

Structure parameters

• Chemical name: 3,14-Dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
• Formula: C22 H40 N4
• Calculated formula: C22 H40 N4
• SMILES: C1N2[C@@H]3[C@H](CCCC3)N1[C@H](CCN1CN([C@H]3[C@H]1CCCC3)[C@@H](CC2)C)C
• Title of publication: Spectroscopic characterization and molecular structure of 3,14-dimethyl-2,6,13,17-tetraazapentacyclo[16.4.0.1^2,17^.1^6,13^.0^7,12^]tetracosane
• Authors of publication: Moon, Dohyun; Hong, Yong Pyo; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• a: 5.299 ± 0.0011 Å
• b: 9.072 ± 0.0018 Å
• c: 10.604 ± 0.002 Å
• α: 92.3 ± 0.03°
• β: 90.1 ± 0.03°
• γ: 99.61 ± 0.03°
• Cell volume: 502.18 ± 0.18 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.63001 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes