Information card for entry 4345775

Structure parameters

• Formula: B12 Cl12 Na2
• Calculated formula: B12 Cl12 Na2
• SMILES: [B]1234(Cl)[B]567([B]89%10([B]%11%126([B]6%13%14([B]15%11([B]13%13([B]35%14([B]8%126([B]6%103([B]279([B]4156Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[Na+].[Na+]
• 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: 12.4694 ± 0.0004 Å
• b: 12.4694 Å
• c: 12.4694 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.82 ± 0.06 ų
• Cell temperature: 5 K
• Ambient diffraction temperature: 5 K
• Number of distinct elements: 3
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• RFsqd: 0.03309
• Goodness-of-fit parameter for all reflections: 1.04
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.5397 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No