Information card for entry 7117072

Structure parameters

• Formula: C36 H42 Cl2 Cu N2 O2
• Calculated formula: C36 H42 Cl2 Cu N2 O2
• SMILES: [Cu]1(Cl)(Cl)[NH]([C@H]2CCCC[C@@H]2[NH]1Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1.O(CC)C(=O)C
• Title of publication: Solvent-dependent strong asymmetric amplification in the catalytic enantioselective Henry reaction using the trans-N,N'-bis-biphenyl-4-ylmethyl-cyclohexane-1,2-diamine-CuCl2 complex
• Authors of publication: Koichi Tanaka; Tomoharu Iwashita; Erika Yoshida; Tomomi Ishikawa; Shinya Otuka; Zofia Urbanczyk-Lipkowska; Hiroki Takahashi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7907
• a: 13.8568 ± 0.0003 Å
• b: 15.8847 ± 0.0004 Å
• c: 15.2073 ± 0.0004 Å
• α: 90°
• β: 96.046 ± 0.001°
• γ: 90°
• Cell volume: 3328.68 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No