Information card for entry 2007014

Structure parameters

• Chemical name: trans-Diaquobis(2-thienyl 2-pyridyl ketone-O, N)copper(II) tetrafluoroborate
• Formula: C20 H18 B2 Cu F8 N2 O4 S2
• Calculated formula: C20 H18 B2 Cu F8 N2 O4 S2
• SMILES: [n]12ccccc1C(c1sccc1)=[O][Cu]12([OH2])([OH2])[n]2ccccc2C(c2sccc2)=[O]1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: <i>trans</i>-Diaquabis(2-thienyl 2-pyridyl ketone-<i>O</i>,<i>N</i>)copper(II) Tetrafluoroborate
• Authors of publication: Sommerer, Shaun O.; Friebe, Timothy L.; Jircitano, Alan J.; MacBeth, Cora E.; Abboud, Khalil A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 178 - 179
• a: 7.0367 ± 0.0002 Å
• b: 12.2343 ± 0.0004 Å
• c: 15.1467 ± 0.0005 Å
• α: 90°
• β: 103.202 ± 0.001°
• γ: 90°
• Cell volume: 1269.5 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• 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: 0.063
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No