Information card for entry 7014804

Structure parameters

• Formula: C18 H14 N3 P
• Calculated formula: C18 H14 N3 P
• SMILES: c1c2cccc(n2nn1)P(c1ccccc1)c1ccccc1
• Title of publication: [1,2,3]Triazolo[1,5-a]pyridyl phosphines reflecting the influence of phosphorus lone pair orientation on spectroscopic properties.
• Authors of publication: Ballesteros-Garrido, Rafael; Bonnafoux, Laurence; Blanco, Fernando; Ballesteros, Rafael; Leroux, Frédéric R; Abarca, Belén; Colobert, Françoise; Alkorta, Ibon; Elguero, José
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1387 - 1395
• a: 9.4104 ± 0.0005 Å
• b: 16.0595 ± 0.001 Å
• c: 10.0214 ± 0.0005 Å
• α: 90°
• β: 99.277 ± 0.003°
• γ: 90°
• Cell volume: 1494.69 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No