Information card for entry 7111778

Structure parameters

• Formula: C32.5 H32 Cl2 Li2 O22.5
• Calculated formula: C31.5 H30 Cl2 Li2 O21.5
• SMILES: [Li]123([O](=C4C=C(OC5=C4C(=[O]3)C=C(O5)C)C)[Li]3([O]1=C1C=C(OC4=C1C(=[O]2)C=C(O4)C)C)[O]=C1C2=C(OC(=C1)C)OC(=CC2=[O]3)C)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Synthesis and structural characterization of a fused bispyrone and preparation of the first metal bispyrylium complexes
• Authors of publication: Waynant, Kristopher V.; White, James D.; Zakharov, Lev
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5304 - 5306
• a: 13.6532 ± 0.0018 Å
• b: 15.954 ± 0.002 Å
• c: 18.398 ± 0.002 Å
• α: 79.69 ± 0.002°
• β: 87.173 ± 0.002°
• γ: 76.39 ± 0.002°
• Cell volume: 3832 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No