Information card for entry 2240516

Structure parameters

• Chemical name: {2,2'-[<i>N</i>,<i>N</i>'-Bis(pyridin-2-ylmethyl)cyclohexane-<i>trans</i>-1,2-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate
• Formula: C22 H26 Co F6 N4 O4 P
• Calculated formula: C22 H26 Co F6 N4 O4 P
• SMILES: c1c2C[N]34CC(=O)O[Co]564([n]2ccc1)[n]1ccccc1C[N]5(CC(=O)O6)[C@H]1[C@H]3CCCC1.c1c2C[N]34CC(=O)O[Co]564([n]2ccc1)[n]1ccccc1C[N]5(CC(=O)O6)[C@@H]1[C@@H]3CCCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structure of {2,2'-[<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)cyclohexane-<i>trans</i>-1,2-diyldi(nitrilo)]diacetato}cobalt(III) hexafluoridophosphate
• Authors of publication: McLauchlan, Craig C.; Kissel, Daniel S.; Herlinger, Albert W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 380 - 384
• a: 13.9848 ± 0.0004 Å
• b: 14.6221 ± 0.0004 Å
• c: 22.2177 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4543.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes