Information card for entry 4121255

Structure parameters

• Common name: [2,2-binaphthol]
• Formula: C70 H61 N4 O4.5 Zn2
• Calculated formula: C70 H61 N4 O4.5 Zn2
• SMILES: [Zn]123([O]4[Zn]5(Oc6c(c7c4c4ccccc4cc7)ccc4c6cccc4)([O]2c2c4ccccc4ccc2c2c(O1)c1c(cccc1)cc2)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]5)c1ccccc1)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]3)c1ccccc1.O(CC)CC
• Title of publication: Chirality Sensing of Amines, Diamines, Amino Acids, Amino Alcohols, and α-Hydroxy Acids with a Single Probe
• Authors of publication: Keith W. Bentley; Yea G. Nam; Jaslynn M. Murphy; Christian Wolf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18052 - 18055
• a: 12.5034 ± 0.0016 Å
• b: 14.2812 ± 0.0018 Å
• c: 16.244 ± 0.002 Å
• α: 85.326 ± 0.002°
• β: 78.118 ± 0.002°
• γ: 78.408 ± 0.002°
• Cell volume: 2778.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No