Information card for entry 7019827

Structure parameters

• Formula: C9 H9 N
• Calculated formula: C9 H9 N
• SMILES: n1c(cc(C#C)cc1C)C
• Title of publication: Intramolecular Lewis acid-base pairs based on 4-ethynyl-2,6-lutidine.
• Authors of publication: Winkelhaus, Daniel; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9143 - 9150
• a: 8.7308 ± 0.0005 Å
• b: 12.8695 ± 0.0008 Å
• c: 7.3121 ± 0.0003 Å
• α: 90°
• β: 113.945 ± 0.003°
• γ: 90°
• Cell volume: 750.88 ± 0.07 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: 0.0677
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No