Information card for entry 1571253

Structure parameters

• Chemical name: 1,2-bis(5-methylpyridin-2-yl)ethyne
• Formula: C14 H12 N2
• Calculated formula: C14 H12 N2
• Title of publication: Highly selective, reversible water activation by P,N-cooperativity in pyridyl-functionalized phosphinines.
• Authors of publication: Kopp, Richard O.; Kleynemeyer, Sabrina L.; Groth, Lucie J.; Ernst, Moritz J.; Rupf, Susanne M.; Weber, Manuela; Kershaw Cook, Laurence J.; Coles, Nathan T.; Neale, Samuel E.; Müller, Christian
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5496 - 5506
• a: 8.4144 ± 0.0005 Å
• b: 9.2664 ± 0.0005 Å
• c: 14.4244 ± 0.001 Å
• α: 90°
• β: 103.942 ± 0.002°
• γ: 90°
• Cell volume: 1091.55 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No