Information card for entry 7000045

Structure parameters

• Formula: C13 H17 B Mn N4 O3.5 S2
• Calculated formula: C13 H17 B Mn N4 O3.5 S2
• SMILES: [Mn]12([H][BH](N3C(N(C)C=C3)=[S]1)N1C(N(C)C=C1)=[S]2)(C#[O])(C#[O])C#[O].O(CC)CC
• 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: 7.236 ± 0.0015 Å
• b: 14.786 ± 0.003 Å
• c: 17.167 ± 0.003 Å
• α: 94.238 ± 0.002°
• β: 91.125 ± 0.002°
• γ: 95.144 ± 0.002°
• Cell volume: 1823.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No