Information card for entry 4000039

Structure parameters

• Formula: C20 H15 N3 O4
• Calculated formula: C20 H15 N3 O4
• SMILES: Oc1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O.N#Cc1ccn(cc1)=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: 41.576 ± 0.003 Å
• b: 5.4115 ± 0.0002 Å
• c: 7.8364 ± 0.0006 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1763.1 ± 0.2 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No