Information card for entry 4067298

Structure parameters

• Chemical name: bis(3,5-dimethylpyridine)-bis(s-butyl)-zinc toluene clathrate
• Formula: C29 H44 N2 Zn
• Calculated formula: C29 H44 N2 Zn
• SMILES: C[C@H](CC)[Zn]([C@H](C)CC)([n]1cc(cc(c1)C)C)[n]1cc(cc(c1)C)C.c1(ccccc1)C.C[C@@H](CC)[Zn]([C@@H](C)CC)([n]1cc(cc(c1)C)C)[n]1cc(cc(c1)C)C.c1(ccccc1)C
• Title of publication: Toward Total Spontaneous Resolution ofsec-Butylzinc Complexes
• Authors of publication: Lennartson, Anders; Hedström, Anna; Håkansson, Mikael
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 177
• a: 13.4621 ± 0.0018 Å
• b: 12.1885 ± 0.0015 Å
• c: 17.359 ± 0.002 Å
• α: 90°
• β: 96.49 ± 0.005°
• γ: 90°
• Cell volume: 2830.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No