Information card for entry 4312201

Structure parameters

• Formula: C13 H18 B Cl N6 S Zn
• Calculated formula: C13 H18 B Cl N6 S Zn
• SMILES: [Zn]12([S]=c3n(ccn3C(C)(C)C)[BH](n3[n]2ccc3)n2[n]1ccc2)Cl
• Title of publication: Bis(pyrazolyl)(thioimidazolyl)borate Ligands: The Missing Member in the N3...S3 Scorpionate Series
• Authors of publication: Boumahdi Benkmil; Mian Ji; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8212 - 8214
• a: 10.0705 ± 0.0019 Å
• b: 12.802 ± 0.002 Å
• c: 14.399 ± 0.003 Å
• α: 90°
• β: 106.366 ± 0.003°
• γ: 90°
• Cell volume: 1781.1 ± 0.6 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No