Information card for entry 4073272

Structure parameters

• Formula: C67 H80 O2 Zn2
• Calculated formula: C67 H78.5 O2 Zn2
• SMILES: [Zn]1([O]2[Zn]([O]1c1c3Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc1cc(c3)C(C)(C)C)c6C#Cc1ccccc1)C(C)(C)C)c25)C(C)(C)C)c4C#Cc1ccccc1)C(C)(C)C)C)C.CCCCC
• Title of publication: Tunable π-Interactions in Monomeric Organozinc Complexes: Solution and Solid-State Studies
• Authors of publication: Bukhaltsev, Ella; Goldberg, Israel; Cohen, Revital; Vigalok, Arkadi
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 4015
• a: 23.31 ± 0.0003 Å
• b: 12.3369 ± 0.0002 Å
• c: 20.406 ± 0.0005 Å
• α: 90°
• β: 105.45 ± 0.0006°
• γ: 90°
• Cell volume: 5656.16 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No