Information card for entry 4302257

Structure parameters

• Formula: C37 H36 Fe N4 O S
• Calculated formula: C37 H36 Fe N4 O S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C=N/N=C1\SC2(c3ccccc13)c1cc(c(NCC)cc1Oc1cc(NCC)c(cc21)C)C
• Title of publication: Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in Aqueous Solution
• Authors of publication: Huang, Wei; Song, Chunxia; He, Cheng; Lv, Guojun; Hu, Xiaoyue; Zhu, Xiang; Duan, Chunying
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5061 - 5072
• a: 8.612 ± 0.009 Å
• b: 22.42 ± 0.02 Å
• c: 21.65 ± 0.02 Å
• α: 90°
• β: 93.4 ± 0.016°
• γ: 90°
• Cell volume: 4173 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2458
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338659
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No