Information card for entry 4120913

Structure parameters

• Common name: hya4
• Formula: C21 H20 Cl Fe N5 O2
• Calculated formula: C21 H20 Cl Fe N5 O2
• SMILES: C12c3cccc[n]3[Fe]34([N]2(Cc2cccc[n]32)CC(=O)O4)([n]2c1cccc2)Cl.CC#N
• Title of publication: Molecular Imaging of Labile Iron(II) Pools in Living Cells with a Turn-On Fluorescent Probe
• Authors of publication: Ho Yu Au-Yeung; Jefferson Chan; Teera Chantarojsiri; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15165 - 15173
• a: 8.6726 ± 0.0006 Å
• b: 12.8597 ± 0.0008 Å
• c: 19.4545 ± 0.0012 Å
• α: 90°
• β: 92.648 ± 0.004°
• γ: 90°
• Cell volume: 2167.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2031
• 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