Information card for entry 7021990

Structure parameters

• Formula: C28 H37 N3 O3
• Calculated formula: C28 H37 N3 O3
• SMILES: O=c1n(C(n2c(=O)cc(C(C)(C)C)cc2)n2c(=O)cc(C(C)(C)C)cc2)ccc(c1)C(C)(C)C
• 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: 11.8366 ± 0.0015 Å
• b: 18.801 ± 0.002 Å
• c: 12.2176 ± 0.0016 Å
• α: 90°
• β: 106.441 ± 0.002°
• γ: 90°
• Cell volume: 2607.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No