Information card for entry 2019577

Structure parameters

• Chemical name: Poly[[μ-hydrotris(3-methyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-1,3-imidazol-1-yl)borato]sodium(I)]
• Formula: C12 H16 B N6 Na S3
• Calculated formula: C12 H16 B N6 Na S3
• SMILES: [Na+].S=C1N(C=CN1C)[BH](N1C=CN(C1=S)C)N1C=CN(C1=S)C
• Title of publication: Soft scorpionate coordination at alkali metals
• Authors of publication: Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 421 - 427
• a: 7.9707 ± 0.0003 Å
• b: 10.0754 ± 0.0004 Å
• c: 11.4672 ± 0.0005 Å
• α: 79.923 ± 0.004°
• β: 82.774 ± 0.004°
• γ: 71.167 ± 0.004°
• Cell volume: 855.78 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes