Information card for entry 7059781

Structure parameters

• Formula: C41 H41 Cl3 Fe N5 O3 S
• Calculated formula: C41 H41 Cl3 Fe N5 O3 S
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C(=O)NC(=S)NN1C(=O)c2ccccc2C21c1c(cc(cc1)N(CC)CC)Oc1c2ccc(c1)N(CC)CC.C(Cl)(Cl)Cl
• Title of publication: A reaction-type receptor for the multi-feature detection of Hg2+ in water and living cells
• Authors of publication: Zhao, Mei; Shao, Guang-Kui; Guo, Yu-Shuang; Tang, Yan-Ling; Liu, Jian-Biao; Guo, Dian-Shun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 12538 - 12545
• a: 30.8908 ± 0.0012 Å
• b: 9.66 ± 0.0003 Å
• c: 12.8697 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3840.4 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No