Information card for entry 2012652

Structure parameters

• Chemical name: Hexaaquadodecabromohexatantalum(I,II) bis(tetramethylammonium) tetrabromide dihydrate
• Formula: C8 H40 Br16 N2 O8 Ta6
• Calculated formula: C8 H40 Br16 N2 O8 Ta6
• SMILES: C[N+](C)(C)C.[OH2][Ta]1234567[Br][Ta]89%10%11%121([OH2])[Br][Ta]1%13%145%11([OH2])([Br]2)[Br][Ta]25%11%10%13([OH2])([Br][Ta]%106%145([OH2])([Br][Ta]7%12%11%10([Br]8)([OH2])([Br]2)[Br]4)([Br]3)[Br]1)[Br]9.O.[Br-].[Br-].C[N+](C)(C)C.O.[Br-].[Br-]
• Title of publication: Bis(tetramethylammonium) hexaaquadodeca-μ-bromo-<i>octahedro</i>-hexatantalum tetrabromide dihydrate
• Authors of publication: Vojnović, Marija; Jozić, Dražan; Giester, Gerald; Perić, Berislav; Planinić, Pavica; Brničević, Nevenka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m219 - m220
• a: 24.388 ± 0.005 Å
• b: 12.47 ± 0.002 Å
• c: 18.425 ± 0.004 Å
• α: 90°
• β: 127.74 ± 0.03°
• γ: 90°
• Cell volume: 4431 ± 2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.036
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes