Information card for entry 2017634

Structure parameters

• Chemical name: 1,3,7,9,13,15,19,21- octaazapentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octaeicosane monohydrate
• Formula: C20 H42 N8 O
• Calculated formula: C20 H42 N8 O
• SMILES: O.N12CN(CCC1)CN1CN(CCC1)CN1CN(CCC1)CN1CN(CCC1)C2
• Title of publication: Unexpected conformational consequences of weak hydrogen bonds on 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosane monohydrate
• Authors of publication: Rivera, Augusto; Ríos-Motta, Jaime; Dušek, Michal; Jarošová, Markéta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o222 - o224
• a: 12.4858 ± 0.0002 Å
• b: 18.8016 ± 0.0003 Å
• c: 9.8354 ± 0.0002 Å
• α: 90°
• β: 96.601 ± 0.0013°
• γ: 90°
• Cell volume: 2293.58 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 2.73
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes