Information card for entry 7021991

Structure parameters

• Formula: C42 H57 Cl8 N3 O4 Zn
• Calculated formula: C42 H57 Cl8 N3 O4 Zn
• SMILES: [Zn]123([O]=c4n(C3(n3c(=[O]1)cc(C(C)(C)C)cc3)n1c(=[O]2)cc(C(C)(C)C)cc1)ccc(c4)C(C)(C)C)Oc1ccc(C(C)(C)C)cc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and structural characterization of tris(2-pyridonyl)methyl complexes of zinc and thallium: a new class of metallacarbatranes and a monovalent thallium alkyl compound.
• Authors of publication: Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14053 - 14057
• a: 14.5805 ± 0.0016 Å
• b: 14.0968 ± 0.0015 Å
• c: 24.168 ± 0.003 Å
• α: 90°
• β: 93.703 ± 0.002°
• γ: 90°
• Cell volume: 4957.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No