Information card for entry 2215382

Structure parameters

• Chemical name: (<i>p</i>-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II)
• Formula: C37 H35 B N6 S Zn
• Calculated formula: C37 H35 B N6 S Zn
• SMILES: [Zn]12(Sc3ccc(cc3)C)[n]3[n](c(cc3c3ccccc3)C)[BH]([n]3[n]1c(cc3C)c1ccccc1)[n]1[n]2c(cc1C)c1ccccc1
• Title of publication: (<i>p</i>-Methylbenzenethiolato)[tris(3-phenyl-5-methylpyrazolyl)borato]zinc(II)
• Authors of publication: Görls, Helmar; Günther, Wolfgang; Johannes Notni; Anders, Ernst
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2545 - m2545
• a: 16.2448 ± 0.0007 Å
• b: 12.3442 ± 0.0003 Å
• c: 17.3988 ± 0.0007 Å
• α: 90°
• β: 101.675 ± 0.001°
• γ: 90°
• Cell volume: 3416.8 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes