Information card for entry 2103330

Structure parameters

• Chemical name: 4-Isopropyl-phenol
• Formula: C9 H12 O
• Calculated formula: C9 H12 O
• SMILES: Oc1ccc(cc1)C(C)C
• Title of publication: Variable-temperature studies of the 4-isopropylphenol crystal structure from X-ray diffraction. Comparison of thermal expansion and molecular dynamics with spectroscopic results
• Authors of publication: Wójcik, Grażyna; Holband, Jolanta
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 684 - 689
• a: 9.859 ± 0.002 Å
• b: 9.865 ± 0.002 Å
• c: 8.221 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 799.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes