Information card for entry 7113038

Structure parameters

• Formula: C34 H40 Cl2 N2 Zn
• Calculated formula: C34 H40 Cl2 N2 Zn
• SMILES: C12C(=[N]([Zn]([N]=1[C@H]1C[C@]31CC[C@H]1C[C@@H]3C1(C)C)(Cl)Cl)[C@H]1C[C@]31CC[C@H]1C[C@@H]3C1(C)C)c1c3c2cccc3ccc1
• Title of publication: Chiral cyclopropylamines in the synthesis of new ligands; first asymmetric Alkyl-BIAN compounds.
• Authors of publication: Hagar, Mohamed; Ragaini, Fabio; Monticelli, Elena; Caselli, Alessandro; Macchi, Piero; Casati, Nicola
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 6153 - 6155
• a: 11.573 ± 0.004 Å
• b: 11.573 Å
• c: 19.653 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2279.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No