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Information card for entry 2222273
Preview
Coordinates | 2222273.cif |
---|---|
Structure factors | 2222273.hkl |
Original IUCr paper | HTML |
Chemical name | Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>- diethylnicotinamide-κ<i>N</i>^1^)nickel(II) |
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Formula | C34 H40 Br2 N4 Ni O8 |
Calculated formula | C34 H40 Br2 N4 Ni O8 |
SMILES | c1(c(cccc1)Br)C(=O)O[Ni]([OH2])([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1c(cccc1)Br)[OH2] |
Title of publication | Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)nickel(II) |
Authors of publication | Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Özbek, F. Elif; Necefoğlu, Hacali |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 7 |
Pages of publication | m766 - m767 |
a | 12.8506 ± 0.0003 Å |
b | 10.3448 ± 0.0002 Å |
c | 14.9418 ± 0.0004 Å |
α | 90° |
β | 114.004 ± 0.002° |
γ | 90° |
Cell volume | 1814.53 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.047 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.0729 |
Weighted residual factors for all reflections included in the refinement | 0.078 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2222273.html
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Users of the data should acknowledge the original authors of the
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