Information card for entry 1549067

Structure parameters

• Formula: C18 H18.5 N4
• Calculated formula: C18 H18.5 N4
• SMILES: c1c(CN(Cc2ccccn2)Cc2ccccn2)nccc1
• Title of publication: X-ray Crystallography Analysis of Complexes Synthesized with Tris(2-pyridylmethyl)amine: A Laboratory Experiment for Undergraduate Students Integrating Interdisciplinary Concepts and Techniques
• Authors of publication: Bazley, Isabel J.; Erie, Ellen A.; Feiereisel, Garrett M.; LeWarne, Christopher J.; Peterson, Jack M.; Sandquist, Katherine L.; Oshin, Kayode D.; Zeller, Matthias
• Journal of publication: Journal of Chemical Education
• Year of publication: 2018
• a: 6.1903 ± 0.0003 Å
• b: 35.9841 ± 0.0018 Å
• c: 14.2498 ± 0.0007 Å
• α: 90°
• β: 98.3233 ± 0.0017°
• γ: 90°
• Cell volume: 3140.7 ± 0.3 ų
• Ambient diffraction temperature: 119.99 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2028
• Residual factor for significantly intense reflections: 0.1748
• Weighted residual factors for significantly intense reflections: 0.4848
• Weighted residual factors for all reflections included in the refinement: 0.5057
• Goodness-of-fit parameter for all reflections included in the refinement: 4.0807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No