Information card for entry 7040396

Structure parameters

• Formula: C96 H353 B32 Mg16 O48
• Calculated formula: C96 H338 B32 Mg16 O48
• Title of publication: Organic derivatives of Mg(BH4)2 as precursors towards MgB2 and novel inorganic mixed-cation borohydrides.
• Authors of publication: Wegner, W.; Jaroń, T; Dobrowolski, M. A.; Dobrzycki, Ł; Cyrański, M K; Grochala, W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14370 - 14377
• a: 27.2332 ± 0.0009 Å
• b: 27.2332 ± 0.0009 Å
• c: 27.2332 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20197.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No