Information card for entry 7021993

Structure parameters

• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: c1(=O)ccccn1C(n1c(=O)cccc1)n1c(=O)cccc1
• 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: 15.486 ± 0.003 Å
• b: 15.486 ± 0.003 Å
• c: 5.0769 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1054.4 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No