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Information card for entry 2007014
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Coordinates | 2007014.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | trans-Diaquobis(2-thienyl 2-pyridyl ketone-O, N)copper(II) tetrafluoroborate |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2007014.html
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