Information card for entry 2017754

Structure parameters

• Chemical name: 3-Nitrophenol‒4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (2/1)
• Formula: C22 H18 N4 O8
• Calculated formula: C22 H18 N4 O8
• SMILES: c1(cc(ccc1)O)N(=O)=O.c1n(=O)ccc(c1)c1ccn(=O)cc1.c1(cccc(c1)O)N(=O)=O
• Title of publication: 3-Nitrophenol‒4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (2/1): a DFT study and CSD analysis of DPNO molecular complexes
• Authors of publication: Moreno-Fuquen, Rodolfo; Theodoro, Jahyr; Ellena, Javier; Montaño-A., Angela Marcela; Atencio, Reynaldo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o425 - o428
• a: 10.5167 ± 0.0014 Å
• b: 5.9729 ± 0.0013 Å
• c: 18.2602 ± 0.001 Å
• α: 90°
• β: 105.7 ± 0.007°
• γ: 90°
• Cell volume: 1104.2 ± 0.3 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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: 0.087
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes