Information card for entry 2215812

Structure parameters

• Chemical name: {2,6-bis[(1,3-di-tert-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen carbonato)copper(II) hexafluoridophosphate
• Formula: C30 H48 Cu F6 N7 O3 P
• Calculated formula: C30 H48 Cu F6 N7 O3 P
• SMILES: [Cu]12(OC(=O)O)[n]3c(cccc3C[N]2=C2N(C=CN2C(C)(C)C)C(C)(C)C)C[N]1=C1N(C=CN1C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A solvent-free modification of {2,6-bis[(1,3-di-<i>tert</i>-butylimidazolin-2-ylideneamino)methyl]pyridine}(hydrogen carbonato)copper(II) hexafluoridophosphate
• Authors of publication: Jones, Peter G.; Hrib, Cristian G.; Petrovic, Dejan; Tamm, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2768 - m2768
• a: 9.0309 ± 0.0012 Å
• b: 13.824 ± 0.002 Å
• c: 15.654 ± 0.002 Å
• α: 109.619 ± 0.003°
• β: 101.729 ± 0.004°
• γ: 94.164 ± 0.003°
• Cell volume: 1781.3 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes