Information card for entry 4000040

Structure parameters

• Formula: C17 H13 N3 O6
• Calculated formula: C17 H13 N3 O6
• SMILES: O=n1ccc(cc1)N(=O)=O.Oc1ccc(cc1)c1ccc(cc1)N(=O)=O
• Title of publication: Molecular Complexation as a Design Tool in the Crystal Engineering of Noncentrosymmetric Structures. Ideal Orientation of Chromophores Linked by O‒H···O and C‒H···O Hydrogen Bonds for Nonlinear Optics
• Authors of publication: Muthuraman, Meiyappan; Masse, René; Nicoud, Jean-François; Desiraju, Gautam R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2001
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1473 - 1479
• a: 14.0195 ± 0.0005 Å
• b: 8.1263 ± 0.0004 Å
• c: 15.0153 ± 0.0006 Å
• α: 90°
• β: 108.207 ± 0.002°
• γ: 90°
• Cell volume: 1625 ± 0.11 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No