Information card for entry 7117071

Structure parameters

• Chemical name: (R,R)-trans-N,N'-bis-biphenyl-4-ylmethyl-cyclohexane-1,2-diamine -CuCl2 complex
• Formula: C40 H50 Cl2 Cu N2 O2
• Calculated formula: C40 H50 Cl2 Cu N2 O2
• SMILES: [C@H]12[NH](Cc3ccc(cc3)c3ccccc3)[Cu]([NH]([C@@H]1CCCC2)Cc1ccc(cc1)c1ccccc1)(Cl)Cl.O1CCCC1.O1CCCC1
• 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: 13.608 ± 0.003 Å
• b: 10.347 ± 0.002 Å
• c: 14.528 ± 0.004 Å
• α: 90°
• β: 117.341 ± 0.003°
• γ: 90°
• Cell volume: 1817.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No