Information card for entry 7021742

Structure parameters

• Formula: C48 H64 B2 N8 Na2 O4 S4
• Calculated formula: C48 H64 B2 N8 Na2 O4 S4
• SMILES: [BH2]1N2c3ccccc3N(C)C2=[S][Na]([O]2CCCC2)([O]2CCCC2)[S]=C2N(C)c3ccccc3N2[BH2]N2c3ccccc3N(C)C2=[S][Na]([O]2CCCC2)([O]2CCCC2)[S]=C2N(C)c3ccccc3N12
• Title of publication: Synthesis and structural characterization of bis and tris(2-mercapto-1-methylbenzimidazolyl)hydroborato complexes: benzannulation promotes κ(3)-coordination.
• Authors of publication: Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11117 - 11127
• a: 10.2914 ± 0.0009 Å
• b: 10.605 ± 0.0009 Å
• c: 12.597 ± 0.0011 Å
• α: 111.129 ± 0.001°
• β: 94.924 ± 0.001°
• γ: 95.153 ± 0.001°
• Cell volume: 1266.85 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No