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Information card for entry 2217654
Preview
Coordinates | 2217654.cif |
---|---|
Structure factors | 2217654.hkl |
Original IUCr paper | HTML |
Chemical name | Triaquabis(1H-imidazole)bis[μ~2~-2- (oxaloamino)benzoato(3-)]dicopper(II)calcium(II) heptahydrate |
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Formula | C24 H36 Ca Cu2 N6 O20 |
Calculated formula | C24 H36 Ca Cu2 N6 O20 |
SMILES | [Ca]12([O]=C3C(=[O]1)N1[Cu]([n]4c[nH]cc4)(OC(=O)c4ccccc14)O3)([O]=C1N5[Cu]([n]6cc[nH]c6)(OC(=O)c6ccccc56)OC1=[O]2)([OH2])([OH2])[OH2].O.O.O.O.O.O.O |
Title of publication | Triaquabis(1<i>H</i>-imidazole)bis[μ~2~-2-(oxaloamino)benzoato(3{-})]dicopper(II)calcium(II) heptahydrate |
Authors of publication | Chongzhen Mei; Kaihui Li; Peng Zhang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 2 |
Pages of publication | m278 - m278 |
a | 6.8988 ± 0.0009 Å |
b | 24.011 ± 0.003 Å |
c | 21.161 ± 0.003 Å |
α | 90° |
β | 93.511 ± 0.003° |
γ | 90° |
Cell volume | 3498.7 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1278 |
Residual factor for significantly intense reflections | 0.0626 |
Weighted residual factors for significantly intense reflections | 0.1079 |
Weighted residual factors for all reflections included in the refinement | 0.1216 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
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/2217654.html
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Users of the data should acknowledge the original authors of the
structural data.