Information card for entry 2019895

Structure parameters

• Chemical name: 8,10,12-Triaza-1-azoniatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane 4-nitrophenolate 4-nitrophenol monosolvate
• Formula: C23 H30 N6 O6
• Calculated formula: C23 H30 N6 O6
• SMILES: N12[C@H]3[C@H](N4CN(C1)C[NH+](C2)C4)CCCC3.N(=O)(=O)c1ccc(O)cc1.N(=O)(=O)c1ccc([O-])cc1
• Title of publication: Evidence for stereoelectronic effects in the N—C—N group of 8,10,12-triaza-1-azoniatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane 4-nitrophenolate 4-nitrophenol monosolvate from the protonation of aminal (2<i>R</i>,7<i>R</i>)-1,8,10,12-tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecane: X-ray and natural bond orbital analysis
• Authors of publication: Rivera, Augusto; Uribe, Juan Manuel; Ríos-Motta, Jaime; Osorio, Hector Jairo; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 6.2201 ± 0.0006 Å
• b: 22.964 ± 0.002 Å
• c: 16.8626 ± 0.0016 Å
• α: 90°
• β: 92.879 ± 0.008°
• γ: 90°
• Cell volume: 2405.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No