Information card for entry 7022472

Structure parameters

• Formula: C46 H50 F12 Hg2 N6 O14 S4
• Calculated formula: C46 H48 F12 Hg2 N6 O14 S4
• SMILES: C1c2c[n](ccc2)[Hg]23([n]4cc(CN(Cc5c[n](ccc5)[Hg]([n]5cc(CN1[C@H](C)c1ccccc1)ccc5)([O]=S(=O)(C(F)(F)F)O2)(OS(=[O]3)(C(F)(F)F)=O)(OS(=O)(C(F)(F)F)=O)[OH]C)[C@H](C)c1ccccc1)ccc4)(OS(=O)(=O)C(F)(F)F)[OH]C
• Title of publication: Effects of structures of HgX2 complexes (X = CF3SO3 and Cl) with chiral bidentate ligands on circular dichroism spectra.
• Authors of publication: Ikeda, Mari; Kuwahara, Shunsuke; Lee, Shim Sung; Habata, Yoichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 3009 - 3014
• a: 10.983 ± 0.002 Å
• b: 11.61 ± 0.002 Å
• c: 12.528 ± 0.003 Å
• α: 102.42 ± 0.03°
• β: 95.4 ± 0.03°
• γ: 109.96 ± 0.03°
• Cell volume: 1441.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No