Information card for entry 2019576

Structure parameters

• Chemical name: Bis-μ-methanol-κ^4^<i>O</i>:<i>O</i>-bis{[hydrotris(3-isopropyl-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)}‒diethyl ether‒methanol (1/0.3333/0.0833)
• Formula: C41.3333 H75.3333 B2 N12 Na2 O4.42 S6
• Calculated formula: C41.42 H75.68 B2 N12 Na2 O4.41667 S6
• SMILES: [BH](N1C(N(C=C1)C(C)C)=S)(N1C(N(C=C1)C(C)C)=[S]1)N2C(N(C=C2)C(C)C)=[S][Na]12([OH]C)[OH](C)[Na]1([OH]C)([OH]2C)[S]=C2N(C(C)C)C=CN2[BH](N2C(=S)N(C(C)C)C=C2)N2C(=[S]1)N(C=C2)C(C)C.CCOCC.CO
• 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: 53.903 ± 0.002 Å
• b: 14.4391 ± 0.0004 Å
• c: 22.9832 ± 0.0004 Å
• α: 90°
• β: 96.256 ± 0.003°
• γ: 90°
• Cell volume: 17781.5 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1762
• 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: Yes
• Has Fobs: Yes