Information card for entry 7007045

Structure parameters

• Common name: Tetramercury tetrahydoxytris(methimazolyl)borate tetrachloride
• Formula: C48 H60 B4 Cl4 Hg4 N24 O13 S12
• Calculated formula: C48 H60 B4 Cl4 Hg4 N24 S12
• SMILES: [BH]12n3c(n(cc3)C)=[S][Hg]34[Cl]56[Hg]7([S]=c8n([BH](n9c(n(cc9)C)=[S]4)n4c(n(cc4)C)=[S][Hg]45[S]=c5n([BH](n9c(n(C)cc9)=[S]7)n7c(n(cc7)C)=[S][Hg]6([S]=c6n([BH](n7c(n(cc7)C)=[S]3)n3c(n(cc3)C)=[S]4)ccn6C)[S]=c3n2ccn3C)ccn5C)ccn8C)[S]=c2n1ccn2C.[Cl-].[Cl-].[Cl-]
• Title of publication: Coordinative flexibility in hydrotris(methimazolyl)borate divalent metal compounds.
• Authors of publication: Cetin, Anil; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1006 - 1008
• a: 12.923 ± 0.003 Å
• b: 18.019 ± 0.004 Å
• c: 20.599 ± 0.005 Å
• α: 81.587 ± 0.004°
• β: 76.885 ± 0.004°
• γ: 70.578 ± 0.004°
• Cell volume: 4392.6 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No