Information card for entry 2240067

Structure parameters

• Chemical name: Triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-κ<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate
• Formula: C28 H22 Co F6 N2 O9
• Calculated formula: C28 H22 Co F6 N2 O9
• SMILES: [Co]1(OC(=O)c2c(F)c(OC)c(F)c(F)c2)([OH2])([OH2])([OH2])[n]2cccc3c2c2[n]1cccc2cc3.Fc1c(C(=O)[O-])cc(F)c(F)c1OC
• Title of publication: Crystal structure of triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2,4,5-trifluoro-3-methoxybenzoato-κ<i>O</i>^1^)cobalt(II) 2,4,5-trifluoro-3-methoxybenzoate
• Authors of publication: Sun, Junshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: m367 - m368
• a: 17.177 ± 0.003 Å
• b: 7.0429 ± 0.0014 Å
• c: 26.543 ± 0.004 Å
• α: 90°
• β: 116.942 ± 0.009°
• γ: 90°
• Cell volume: 2862.6 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes