Information card for entry 4111058

Structure parameters

• Formula: C7 H8 B N2 O3 S Tc
• Calculated formula: C7 H8 B N2 O3 S Tc
• SMILES: [Tc]12(C#[O])(C#[O])(C#[O])[H][BH]([H]1)n1c(=[S]2)n(cc1)C
• Title of publication: Very Small and Soft Scorpionates: Water Stable Technetium Tricarbonyl Complexes Combining a Bis-agostic (k3-H, H, S) Binding Motif with Pendant and Integrated Bioactive Molecules
• Authors of publication: Leonor Maria; António Paulo; Isabel C. Santos; Isabel Santos; Philipp Kurz; Bernhard Spingler; Roger Alberto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14590 - 14598
• a: 13.306 ± 0.001 Å
• b: 7.0523 ± 0.0003 Å
• c: 13.6754 ± 0.0011 Å
• α: 90°
• β: 118.449 ± 0.008°
• γ: 90°
• Cell volume: 1128.3 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No