Information card for entry 2220047

Structure parameters

• Chemical name: Tris(phenanthroline-κ^2^N,N')cobalt(II) tetrafluoridoborate acetonitrile solvate
• Formula: C38 H27 B2 Co F8 N7
• Calculated formula: C38 H27 B2 Co F8 N7
• SMILES: [Co]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CC#N
• Title of publication: Tris(phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) tetrafluoridoborate acetonitrile solvate
• Authors of publication: Harding, David J.; Harding, Phimphaka; Adams, Harry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1538
• a: 18.0443 ± 0.0002 Å
• b: 9.3623 ± 0.0001 Å
• c: 22.0702 ± 0.0002 Å
• α: 90°
• β: 107.361 ± 0.001°
• γ: 90°
• Cell volume: 3558.6 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes