Information card for entry 4311442

Structure parameters

• Common name: bromo hydrotris(methimazolyl)borato cobalt(II)
• Formula: C12 H16 B Br Co N6 S3
• Calculated formula: C12 H16 B Br Co N6 S3
• SMILES: Br[Co]12[S]=c3n(ccn3[BH](n3c(=[S]1)n(C)cc3)n1ccn(c1=[S]2)C)C
• Title of publication: Cobalt Half-Sandwich, Sandwich, and Mixed Sandwich Complexes with Soft Tripodal Ligands
• Authors of publication: Christopher A. Dodds; Mario-Alexander Lehmann; Jonathan F. Ojo; John Reglinski; Mark D. Spicer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4927 - 4934
• a: 12.0655 ± 0.0006 Å
• b: 12.4897 ± 0.0007 Å
• c: 12.7057 ± 0.0007 Å
• α: 90°
• β: 95.714 ± 0.003°
• γ: 90°
• Cell volume: 1905.17 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No