Information card for entry 4502148

Structure parameters

• Common name: 4-benzylphenol
• Formula: C13 H12 O
• Calculated formula: C13 H12 O
• SMILES: Oc1ccc(cc1)Cc1ccccc1
• Title of publication: Hirshfeld Surface Analysis of Substituted Phenols
• Authors of publication: Martin, Adam D.; Hartlieb, Karel J.; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5302
• a: 42.858 ± 0.003 Å
• b: 6.0745 ± 0.0003 Å
• c: 23.1726 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6032.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No