Information card for entry 7224912

Structure parameters

• Formula: C29 H21 N O2
• Calculated formula: C29 H21 N O2
• SMILES: Oc1c(c2ccccc2cc1)c1c(O)ccc2c1cccc2.n1cc2ccccc2cc1
• 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: 9.8716 ± 0.0005 Å
• b: 10.7064 ± 0.0005 Å
• c: 12.3284 ± 0.0006 Å
• α: 94.98 ± 0.002°
• β: 111.858 ± 0.002°
• γ: 114.677 ± 0.002°
• Cell volume: 1052.56 ± 0.1 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: 0.0464
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No