Information card for entry 2014780

Structure parameters

• Chemical name: 4-tert-Butyl-6-phenylsulfanyl-2-[bis(pyrazol-1-yl)methyl]phenol
• Formula: C23 H24 N4 O S
• Calculated formula: C23 H24 N4 O S
• SMILES: Oc1c(cc(cc1Sc1ccccc1)C(C)(C)C)C(n1nccc1)n1nccc1
• Title of publication: 2-[Bis(pyrazol-1-yl)methyl]-4-<i>tert</i>-butyl-6-(phenylsulfanyl)phenol
• Authors of publication: Isabelle Sylvestre; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o294 - o296
• a: 13.6486 ± 0.0002 Å
• b: 9.3529 ± 0.0001 Å
• c: 17.8913 ± 0.0003 Å
• α: 90°
• β: 109.214 ± 0.001°
• γ: 90°
• Cell volume: 2156.67 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes