Information card for entry 7008776

Structure parameters

• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: O(c1c(ccc2c1c(OCOC)ccc2)C=O)COC
• Title of publication: A 1,8-naphthalenediol-based unsymmetrical dinucleating ligand.
• Authors of publication: Glaser, Thorsten; Liratzis, Ioannis; Fröhlich, Roland
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 17
• Pages of publication: 2892 - 2898
• a: 4.5003 ± 0.0007 Å
• b: 13.713 ± 0.002 Å
• c: 21.761 ± 0.004 Å
• α: 90°
• β: 93.422 ± 0.003°
• γ: 90°
• Cell volume: 1340.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No