Information card for entry 2021827

Structure parameters

• Chemical name: 3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (2:1)
• Formula: C19 H24 N6 O6
• Calculated formula: C19 H24 N6 O6
• 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: 7.2053 ± 0.0007 Å
• b: 25.253 ± 0.002 Å
• c: 6.5134 ± 0.0006 Å
• α: 90°
• β: 120.939 ± 0.006°
• γ: 90°
• Cell volume: 1016.52 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes