Information card for entry 4118057

Structure parameters

• Formula: C28 H52 Cl6 O Zn6
• Calculated formula: C28 H52 Cl6 O Zn6
• SMILES: O(CC)CC.[Cl]1[Zn]23[CH2]=C(C[Zn]41[CH2]=C(C[Zn]1([CH2]=C(C[Zn]5([CH2]=C(C[Zn]6([CH2]=C(C[Zn]([CH2]=C(C2)C)([Cl]3)[Cl]6)C)[Cl]5)C)[Cl]1)C)[Cl]4)C)C
• Title of publication: Bis(allyl)zinc Revisited: Sigma versus Pi Bonding of Allyl Coordination
• Authors of publication: Crispin Lichtenberg; Julien Engel; Thomas P. Spaniol; Ulli Englert; Gerhard Raabe; Jun Okuda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9805 - 9811
• a: 12.9741 ± 0.001 Å
• b: 16.3265 ± 0.0013 Å
• c: 20.2437 ± 0.0016 Å
• α: 90°
• β: 111.516 ± 0.001°
• γ: 90°
• Cell volume: 3989.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No