Information card for entry 2236608

Structure parameters

• Chemical name: Bis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)palladium(II) bis(tetrafluoroborate) acetonitrile monosolvate
• Formula: C18 H15 B2 F8 N9 Pd
• Calculated formula: C18 H15 B2 F8 N9 Pd
• SMILES: c1ccnc2c3[n]([Pd]4([n]12)[n]1cccnc1c1[n]4cccn1)cccn3.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Bis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)palladium(II) bis(tetrafluoroborate) acetonitrile monosolvate
• Authors of publication: Duong, Adam; Wuest, James D.; Maris, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1347 - m1348
• a: 18.0686 ± 0.0004 Å
• b: 18.1126 ± 0.0004 Å
• c: 14.8351 ± 0.0003 Å
• α: 90°
• β: 108.613 ± 0.001°
• γ: 90°
• Cell volume: 4601.13 ± 0.17 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: 0.0313
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes