Information card for entry 7225922

Structure parameters

• Formula: C15 H14 O6
• Calculated formula: C15 H14 O6
• SMILES: O/C(=C\C(=O)C)c1cc(cc(c1)C(=O)O)/C(=C/C(=O)C)O
• Title of publication: Fluorescence of a triple-stranded helicate iron(iii) complex from a novel bis-β-diketone ligand: synthesis, structure and spectroscopic studies
• Authors of publication: Zou, Fang; Tang, Xiao; Huang, Yuhong; Wan, Shigang; Lu, Fa; Chen, Zhe-Ning; Wu, Anan; Zhang, Hui
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 35
• Pages of publication: 6624
• a: 3.8397 ± 0.0019 Å
• b: 16.676 ± 0.008 Å
• c: 20.455 ± 0.01 Å
• α: 90°
• β: 93.894 ± 0.01°
• γ: 90°
• Cell volume: 1306.7 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No