Information card for entry 4082759

Structure parameters

• Formula: C54 H60 O6 Zn2
• Calculated formula: C54 H60 O6 Zn2
• SMILES: c1(c(cccc1c1ccc(cc1)C)c1ccc(cc1)C)C1=[O][Zn]([O]2CCCC2)(CC)OC(c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)=[O][Zn](O1)(CC)[O]1CCCC1
• Title of publication: Conversion Between Doubly and Triply Carboxylate-Bridged Di(ethylzinc) Complexes and Formation of the (μ-Oxo)tetrazinc Carboxylate [Zn4O(Ar(Tol)CO2)6].
• Authors of publication: Minier, Mikael A.; Lippard, Stephen J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1462 - 1466
• a: 9.9717 ± 0.0007 Å
• b: 10.6664 ± 0.0008 Å
• c: 11.9804 ± 0.0009 Å
• α: 114.47 ± 0.001°
• β: 97.513 ± 0.001°
• γ: 94.757 ± 0.001°
• Cell volume: 1136.5 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No