Information card for entry 7204936

Structure parameters

• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: O=N(=O)c1ccc(nc1)N([C@@H](C)c1ccccc1)C
• Title of publication: Synthesis, characterisation and structure‒property analysis of derivatives of the non-linear optical material 5-nitro-N-(1-phenylethyl)pyridin-2-amine
• Authors of publication: Langley, Philip J.; Bailey, Ray T.; Cruickshank, Frank R.; Kennedy, Alan R.; Lochran, Stephen; Pugh, David; Sherwood, John N.; Viikki, Anna; Wallis, John D.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1047
• a: 8.979 ± 0.001 Å
• b: 15.977 ± 0.002 Å
• c: 9.41 ± 0.002 Å
• α: 90°
• β: 96.52 ± 0.01°
• γ: 90°
• Cell volume: 1341.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.1101
• Goodness-of-fit parameter for all reflections: 0.942
• Goodness-of-fit parameter for significantly intense reflections: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No