Information card for entry 4345773

Structure parameters

• Formula: B12 F12 H8 Na2 O4
• Calculated formula: B12 F12 H8 Na2 O4
• SMILES: [B]1234([B]567([B]891([B]1%102([B]2%11%12([B]%13%14%15([B]%16%172([B]5%13([B]36%14(F)[B]41%11%15F)(F)[B]78%16([B]9%10%12%17F)F)F)F)F)F)F)F)F.[Na+].O.O.[Na+].O.O
• Title of publication: Comparison of the Coordination of B12F12(2-), B12Cl12(2-), and B12H12(2-) to Na(+) in the Solid State: Crystal Structures and Thermal Behavior of Na2(B12F12), Na2(H2O)4(B12F12), Na2(B12Cl12), and Na2(H2O)6(B12Cl12).
• Authors of publication: Bukovsky, Eric V.; Peryshkov, Dmitry V.; Wu, Hui; Zhou, Wei; Tang, Wan Si; Jones, W. Matthew; Stavila, Vitalie; Udovic, Terrence J.; Strauss, Steven H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4369 - 4379
• a: 10.6491 ± 0.001 Å
• b: 10.8501 ± 0.001 Å
• c: 13.8432 ± 0.0011 Å
• α: 96.813 ± 0.003°
• β: 96.479 ± 0.003°
• γ: 91.347 ± 0.004°
• Cell volume: 1577 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No