Information card for entry 7153924

Structure parameters

• Formula: C34 H34 Cl N3 Ni O4
• Calculated formula: C34 H34 Cl N3 Ni O4
• SMILES: C1(=O)[C@@H](Cc2ccccc2)[N]2=C(c3ccccc3)c3cc(ccc3N3[Ni]2([NH](CC3=O)[C@@H](c2ccccc2)C)O1)Cl.C(C)O
• Title of publication: Design and synthesis of (S)- and (R)-α-(phenyl)ethylamine-derived NH-type ligands and their application for the chemical resolution of α-amino acids.
• Authors of publication: Takeda, Ryosuke; Kawamura, Akie; Kawashima, Aki; Moriwaki, Hiroki; Sato, Tatsunori; Aceña, José Luis; Soloshonok, Vadim A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 32
• Pages of publication: 6239 - 6249
• a: 9.76204 ± 0.00004 Å
• b: 9.76204 ± 0.00004 Å
• c: 31.9566 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3045.38 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No