Information card for entry 2223601

Structure parameters

• Chemical name: 2-[1-(9-Anthrylmethyl)-1<i>H</i>-pyrazol-3-yl]pyridine
• Formula: C23 H17 N3
• Calculated formula: C23 H17 N3
• SMILES: n1(nc(cc1)c1ncccc1)Cc1c2ccccc2cc2ccccc12
• Title of publication: 2-[1-(9-Anthrylmethyl)-1<i>H</i>-pyrazol-3-yl]pyridine
• Authors of publication: Zhang, Shi-Lu; Xie, Bo-Yan; Qin, Da-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2624
• a: 13.736 ± 0.003 Å
• b: 13.679 ± 0.003 Å
• c: 8.913 ± 0.002 Å
• α: 90°
• β: 98.496 ± 0.003°
• γ: 90°
• Cell volume: 1656.3 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes