Information card for entry 4310894

Structure parameters

• Formula: C16 H36 Cl2 Hg N8 O14
• Calculated formula: C16 H36 Cl2 Hg N8 O14
• SMILES: [Hg]12345[O]=C(N)C[N]62CC[N]3(CC[N]4(CC[N]5(CC6)CC(=O)N)CC(=[O]1)N)CC(=O)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Structural Effects of the Lone Pair on Lead(II), and Parallels with the Coordination Geometry of Mercury(II). Does the Lone Pair on Lead(II) Form H-Bonds? Structures of the Lead(II) and Mercury(II) Complexes of the Pendant-Donor Macrocycle DOTAM (1,4,7,10-Tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane)
• Authors of publication: Robert D. Hancock; Joseph H. Reibenspies; Hulisani Maumela
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2981 - 2987
• a: 11.849 ± 0.005 Å
• b: 21.292 ± 0.007 Å
• c: 11.349 ± 0.002 Å
• α: 90°
• β: 101.91 ± 0.03°
• γ: 90°
• Cell volume: 2801.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.0878
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No