Information card for entry 7224911

Structure parameters

• Formula: C29 H21 N O2
• Calculated formula: C29 H21 N O2
• SMILES: Oc1c(c2c(cc1)cccc2)c1c(O)ccc2ccccc12.n1cccc2ccccc12
• Title of publication: Selective removal of isoquinoline and quinoline from simulated fuel using 1,1'-binaphthyl-2,2'-diol (BINOL): Crystal structure and evaluation of the adduct electronic properties
• Authors of publication: Ogunlaja, Adeniyi Sunday; Hosten, Eric; Betz, Richard; Tshentu, Zenixole
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.2219 ± 0.0004 Å
• b: 10.7838 ± 0.0004 Å
• c: 11.7729 ± 0.0004 Å
• α: 66.92 ± 0.001°
• β: 72.435 ± 0.001°
• γ: 65.051 ± 0.001°
• Cell volume: 1067.88 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No