Information card for entry 7204937

Structure parameters

• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: O=N(=O)c1cnc(NC(C)c2ccccc2)c(c1)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: 6.9781 ± 0.0011 Å
• b: 22.337 ± 0.004 Å
• c: 8.3899 ± 0.0012 Å
• α: 90°
• β: 91.149 ± 0.012°
• γ: 90°
• Cell volume: 1307.5 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No