Information card for entry 7000046

Structure parameters

• Formula: C17 H24 B Mn N4 O3 S2
• Calculated formula: C17 H24 B Mn N4 O3 S2
• SMILES: [Mn]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)[H]2)ccn3C(C)(C)C)(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: 17.7829 ± 0.0011 Å
• b: 7.214 ± 0.0004 Å
• c: 18.8722 ± 0.0012 Å
• α: 90°
• β: 117.263 ± 0.001°
• γ: 90°
• Cell volume: 2152.1 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No