Information card for entry 7036636

Structure parameters

• Formula: C30 H72 B6 Cu3 F24 N24 O6
• Calculated formula: C30 H72 B6 Cu3 F24 N24 O6
• SMILES: [B](F)(F)(F)[F-].C(C)(C)(C)n1c[n]2[n](n1)[Cu]1([OH2])([n]3nn(C(C)(C)C)c[n]3[Cu]342([n]2cn(C(C)(C)C)n[n]12)[n]1cn(C(C)(C)C)n[n]1[Cu]([n]1nn(C(C)(C)C)c[n]31)([n]1nn(C(C)(C)C)c[n]41)([OH2])([OH2])[OH2])([OH2])[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Copper(ii) tetrafluoroborate complexes with the N(3),N(4)-bridging coordination of 1-(tert-butyl)-1H-tetrazole: synthesis, crystal structure and magnetic properties.
• Authors of publication: Degtyarik, Mikhail M.; Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Matulis, Vitaly E.; Matulis, Vadim E.; Gruschinski, Sina; Voitekhovich, Sergei V.; Kersting, Berthold; Ivashkevich, Oleg A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18518 - 18526
• a: 13.9962 ± 0.0001 Å
• b: 13.9962 ± 0.0001 Å
• c: 28.8072 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4887.11 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No