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Information card for entry 7000090
Preview
Coordinates | 7000090.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H68 Fe2 N4 O12 |
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Calculated formula | C58 H68 Fe2 N4 O12 |
SMILES | [Fe]123456789[cH]%10[cH]4[cH]3[cH]2[c]1%10C[NH2+]Cc1cccc(c1)C[NH2+]C[c]12[cH]3[Fe]4%10%11%12%13%142([cH]([cH]3%14)[cH]14)[cH]1[cH]%13[cH]%12[cH]%11[c]%101C[NH2+]Cc1cccc(c1)C[NH2+]C[c]15[cH]6[cH]7[cH]8[cH]91.c1(c(cccc1)C(=O)[O-])C(=O)[O-].CO.O.c1(c(cccc1)C(=O)[O-])C(=O)[O-].CO.O |
Title of publication | Carboxylate anions binding and sensing by a novel tetraazamacrocycle containing ferrocene as receptor. |
Authors of publication | Cui, Xiuling; Delgado, Rita; Carapuça, Helena M; Drew, Michael G. B.; Félix, Vítor |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 20 |
Pages of publication | 3297 - 3306 |
a | 9.68 ± 0.011 Å |
b | 11.633 ± 0.013 Å |
c | 13.107 ± 0.016 Å |
α | 100.69 ± 0.01° |
β | 109.56 ± 0.01° |
γ | 96.92 ± 0.01° |
Cell volume | 1340 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1244 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
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/7000090.html
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Users of the data should acknowledge the original authors of the
structural data.