Information card for entry 2021828

Structure parameters

• Chemical name: 3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (2:1)
• Formula: C20 H26 N6 O6
• Calculated formula: C20 H26 N6 O6
• SMILES: N12CCN3CN(C1)CCN(C2)C3.N(=O)(=O)c1cc(O)ccc1.N(=O)(=O)c1cc(O)ccc1
• Title of publication: Mechanochemical synthesis and X-ray structural characterization of three 3-nitrophenol cocrystals with three aminal cage azaadamantanes: the role of the stereoelectronic effect on intermolecular hydrogen-bonding patterns
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 26.159 ± 0.003 Å
• b: 6.4931 ± 0.0004 Å
• c: 12.807 ± 0.0014 Å
• α: 90°
• β: 106.338 ± 0.008°
• γ: 90°
• Cell volume: 2087.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes