Information card for entry 7000049

Structure parameters

• Formula: C14 H14 B Mn N6 O3 S2
• Calculated formula: C14 H14 B Mn N6 O3 S2
• SMILES: [Mn]12([S]=c3n(C)ccn3[BH](n3[n]2ccc3)n2c(=[S]1)n(C)cc2)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese(I) poly(mercaptoimidazolyl)borate complexes: spectroscopic and structural characterization of Mn...H-B interactions in solution and in the solid state.
• Authors of publication: Graham, Leigh A.; Fout, Alison R.; Kuehne, Karl R.; White, Jennifer L.; Mookherji, Bhaskar; Marks, Fred M.; Yap, Glenn P. A.; Zakharov, Lev N.; Rheingold, Arnold L.; Rabinovich, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 171 - 180
• a: 8.189 ± 0.002 Å
• b: 15.692 ± 0.002 Å
• c: 14.659 ± 0.005 Å
• α: 90°
• β: 105.65 ± 0.02°
• γ: 90°
• Cell volume: 1813.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No