Information card for entry 4083025

Structure parameters

• Formula: C103 H136 N8 O11 Zn5
• Calculated formula: C103 H136 N8 O11 Zn5
• SMILES: [Zn]1([O]=CO[Zn]([O]1C=O)(CC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(CC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Zn]1([O]=C[O]2[Zn]([O]=CO[Zn]2([O]=CO1)CC)(CC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(CC)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.CCOCC
• Title of publication: Mixed Alkyl Hydrido Complexes of Zinc: Synthesis, Structure, and Reactivity
• Authors of publication: Rit, Arnab; Spaniol, Thomas P.; Maron, Laurent; Okuda, Jun
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2039
• a: 22.6236 ± 0.001 Å
• b: 15.9132 ± 0.0007 Å
• c: 30.8713 ± 0.0011 Å
• α: 90°
• β: 114.178 ± 0.002°
• γ: 90°
• Cell volume: 10139.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No