Information card for entry 7033173

Structure parameters

• Chemical name: 1,1,1-Tris(pyrid-2-yl)ethane
• Formula: C17 H15 N3
• Calculated formula: C17 H15 N3
• SMILES: CC(c1ncccc1)(c1ncccc1)c1ncccc1
• Title of publication: Synthesis and coordination chemistry of 1,1,1-tris-(pyrid-2-yl)ethane.
• Authors of publication: Santoro, Amedeo; Sambiagio, Carlo; McGowan, Patrick C.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1060 - 1069
• a: 9.2431 ± 0.0002 Å
• b: 9.0085 ± 0.0002 Å
• c: 15.7722 ± 0.0003 Å
• α: 90°
• β: 95.397 ± 0.002°
• γ: 90°
• Cell volume: 1307.47 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No