Information card for entry 4505181

Structure parameters

• Chemical name: 4-(2-Benzimidazolyl)-3,5-di-tert-butylphenol
• Formula: C21 H26 N2 O
• Calculated formula: C21 H26 N2 O
• SMILES: c1([nH]c2ccccc2n1)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
• Authors of publication: Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1867
• a: 16.9957 ± 0.0005 Å
• b: 9.8726 ± 0.0003 Å
• c: 21.8641 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3668.62 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No