Information card for entry 7029828

Structure parameters

• Formula: C8 H12 B2 Mg N8 O6
• Calculated formula: C8 H12 B2 Mg N8 O6
• SMILES: [Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[B-](C#N)(C#N)(C#N)C#N.[B-](C#N)(C#N)(C#N)C#N
• Title of publication: Structural diversity and spectral and thermal properties of the first alkaline earth metal tetracyanidoborates: [Mg(H2O)6][B(CN)4]2, [Mg(H2O)2][B(CN)4]2, [Mg(DMF)6][B(CN)4]2, [Ca(H2O)3][B(CN)4]2, and [Ca(H2O)2(CH3CN)][B(CN)4]2.
• Authors of publication: Nitschke, Christian; Köckerling, Martin; Bernhardt, Eduard; Küppers, Torsten; Willner, Helge
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7128 - 7138
• a: 9.0078 ± 0.0008 Å
• b: 9.7507 ± 0.0007 Å
• c: 11.5888 ± 0.0012 Å
• α: 82.034 ± 0.007°
• β: 68.642 ± 0.009°
• γ: 72.303 ± 0.007°
• Cell volume: 902.66 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No