Information card for entry 7225923

Structure parameters

• Formula: C65 H81 Fe2 N O26
• Calculated formula: C45 H40 Fe2 O20
• SMILES: [Fe]12345OC(c6cc(C7O[Fe]89(OC(c%10cc(C(O2)=CC(=[O]5)C)cc(c%10)C(=O)O)=CC(=[O]9)C)(OC(c2cc(C(=CC(=[O]1)C)O4)cc(C(=O)O)c2)=CC(=[O]8)C)[O]=C(C=7)C)cc(c6)C(=O)O)=CC(=[O]3)C.O.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: 14.2812 ± 0.0002 Å
• b: 16.2445 ± 0.0002 Å
• c: 18.4229 ± 0.0003 Å
• α: 111.657 ± 0.001°
• β: 101.872 ± 0.001°
• γ: 108.452 ± 0.001°
• Cell volume: 3506.82 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0474
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No