Information card for entry 7204014

Structure parameters

• Formula: C13 H19 N3 O2
• Calculated formula: C13 H19 N3 O2
• SMILES: O=N(=O)c1ccc(nc1)NC1CCCCCCC1
• Title of publication: Crystal structures and molecular mechanics calculation of nonlinear optical compounds: 2-cyclooctylamino-5-nitropyridine (COANP) and 2-adamantylamino-5-nitropyridine (AANP). New polymorphic modification of AANP and electro-optical effects
• Authors of publication: Antipin, Mikhail Yu.; Timofeeva, Tatiana V.; Clark, Ronald D.; Nesterov, Vladimir N.; Dolgushin, Fedor M.; Wu, Javier; Leyderman, Alex
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 351
• a: 26.099 ± 0.005 Å
• b: 6.637 ± 0.002 Å
• c: 7.555 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.7 ± 0.6 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 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
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1637
• Weighted residual factors for significantly intense reflections: 0.1082
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No