Information card for entry 1562363

Structure parameters

• Formula: C30 H30 Br N O2
• Calculated formula: C30 H30 Br N O2
• SMILES: [Br-].Oc1c(c2ccccc2cc1)c1c(O)ccc2c1cccc2.c1ccccc1C[N+](C)(C)C
• Title of publication: The Crystal Structure of an Inclusion Complex of Benzyltrimethylammonium Bromide with (<i>R</i>)-(+)-1,1′-binaphthalene-2,2′-diol
• Authors of publication: Marfo-OWUSU, Emmanuel; THOMPSON, Amber L.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2021
• Journal volume: 37
• Journal issue: 0
• Pages of publication: 19 - 20
• a: 10.5345 ± 0.0001 Å
• b: 9.9038 ± 0.0001 Å
• c: 12.7437 ± 0.0001 Å
• α: 90°
• β: 104.117 ± 0.0004°
• γ: 90°
• Cell volume: 1289.42 ± 0.02 ų
• Cell temperature: 0 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No