Information card for entry 2019575

Structure parameters

• Chemical name: Bis-μ-methanol-κ^4^<i>O</i>:<i>O</i>-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-1,3-imidazol-1-yl)borato-κ^3^<i>H</i>,<i>S</i>,<i>S</i>'](methanol-κ<i>O</i>)sodium(I)}
• Formula: C58 H60 B2 N12 Na2 O4 S6
• Calculated formula: C58 H60 B2 N12 Na2 O4 S6
• SMILES: [Na]12([OH]C)([S]=C3N(c4ccccc4)C=CN3[BH](N4C(=[S]1)N(C=C4)c1ccccc1)N1C(=S)N(C=C1)c1ccccc1)[OH](C)[Na]1([OH]C)([S]=C3N(c4ccccc4)C=CN3[BH](N4C(=[S]1)N(C=C4)c1ccccc1)N1C(=S)N(C=C1)c1ccccc1)[OH]2(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: 12.6969 ± 0.0005 Å
• b: 19.4915 ± 0.0006 Å
• c: 13.2609 ± 0.0004 Å
• α: 90°
• β: 113.777 ± 0.004°
• γ: 90°
• Cell volume: 3003.3 ± 0.2 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: 0.052
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes