Information card for entry 7713819

Structure parameters

• Common name: (R)-BiniqH4 . CH3OH . PhCH3
• Chemical name: (R)-2,2'-bis-N-(2-hydroxy-3,5-di-tert-butylphenyl)amino-1,1'-binaphthyl methanol toluene solvate
• Formula: C56 H68 N2 O3
• Calculated formula: C56 H68 N2 O3
• SMILES: Oc1c(Nc2c(c3ccccc3cc2)c2c(Nc3c(O)c(cc(c3)C(C)(C)C)C(C)(C)C)ccc3ccccc23)cc(cc1C(C)(C)C)C(C)(C)C.c1(ccccc1)C.OC
• Title of publication: Optically active bis(aminophenols) and their metal complexes
• Authors of publication: Carbonel, Halen; Mikulski, Timothy D.; Nugraha, Kahargyan; Johnston, James; Wang, Yichun; Brown, Seth N.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.1059 ± 0.0014 Å
• b: 9.4304 ± 0.0009 Å
• c: 17.6428 ± 0.0016 Å
• α: 90°
• β: 102.041 ± 0.002°
• γ: 90°
• Cell volume: 2458 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No