Information card for entry 2014161

Structure parameters

• Chemical name: N^1^-(4-nitrophenyl)-N^2^-hydroxy-α-oxo-α-phenylacetamidine hemihydrate
• Formula: C14 H12 N3 O4.5
• Calculated formula: C14 H12 N3 O4.5
• SMILES: N(O)=C(Nc1ccc(N(=O)=O)cc1)C(=O)c1ccccc1.O
• Title of publication: <i>N</i>^1^-(4-<i>tert</i>-Butylphenyl)-<i>N</i>^2^-hydroxy-α-oxo-α-phenylacetamidine and <i>N</i>^2^-hydroxy-<i>N</i>^1^-(4-nitrophenyl)-α-oxo-α-phenylacetamidine hemihydrate
• Authors of publication: Soylu, Serkan; Taş, Murat; Saraçoĝlu, Hanife; Batı, Hümeyra; Çalıs̨kan, Nezihe; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o702 - o704
• a: 6.8298 ± 0.0005 Å
• b: 15.5454 ± 0.0015 Å
• c: 26.097 ± 0.002 Å
• α: 90°
• β: 92.08 ± 0.007°
• γ: 90°
• Cell volume: 2768.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No