Information card for entry 2021826

Structure parameters

• Chemical name: 3-Nitrophenol–1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane–water (2:1:1)
• Formula: C18 H24 N6 O7
• Calculated formula: C18 H24 N6 O7
• SMILES: N12CN3CN(C1)CN(C3)C2.Oc1cc(N(=O)=O)ccc1.Oc1cc(N(=O)=O)ccc1.O
• 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: 10.6765 ± 0.0006 Å
• b: 28.819 ± 0.003 Å
• c: 6.8163 ± 0.0004 Å
• α: 90°
• β: 104.395 ± 0.005°
• γ: 90°
• Cell volume: 2031.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0686
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes