Information card for entry 4344457

Structure parameters

• Common name: Dodekafluorido_closo_dodekaborate(-1)
• Chemical name: Cobaltocenium_dodekafluorido_closo_dodekaborate(-1)
• Formula: C10 H10 B12 Co F12
• Calculated formula: C10 H10 B12 Co F12
• SMILES: [B]1234([B]567([B]89%10([B]%1115(F)[B]152([B]2%12%13([B]%148([B]869([B]6%13%14([B]312([B]4786F)F)F)F)([B]%10%115%12F)F)F)F)F)F)F.[Co]12345678([cH]9[cH]1[cH]3[cH]5[cH]79)[cH]1[cH]2[cH]4[cH]6[cH]81
• Title of publication: Jahn-Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12.
• Authors of publication: Malischewski, Moritz; Bukovsky, Eric V.; Strauss, Steven H.; Seppelt, Konrad
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 11563 - 11566
• a: 14.8447 ± 0.0018 Å
• b: 14.8356 ± 0.0018 Å
• c: 11.0527 ± 0.0014 Å
• α: 90°
• β: 125.359 ± 0.006°
• γ: 90°
• Cell volume: 1985.1 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No