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Information card for entry 2230176
Preview
Coordinates | 2230176.cif |
---|---|
Structure factors | 2230176.hkl |
Original IUCr paper | HTML |
Chemical name | Propane-1,2-diaminium tris(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(IV) trihydrate |
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Formula | C24 H27 N5 O15 Zr |
Calculated formula | C24 H27 N5 O15 Zr |
SMILES | c1cc2[n]3[Zr]4567(OC2=O)(OC(=O)c2[n]4c(C(=O)O5)ccc2)(OC(=O)c3c1)OC(=O)c1[n]7c(C(=O)O6)ccc1.O.O.[NH3+]C(C[NH3+])C.O |
Title of publication | Propane-1,2-diaminium tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zirconate(IV) trihydrate |
Authors of publication | Pasdar, Hoda; Shakiba, Shahrzad; Aghabozorg, Hossein; Notash, Behrouz |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 5 |
Pages of publication | m587 |
a | 10.515 ± 0.002 Å |
b | 19.195 ± 0.004 Å |
c | 14.149 ± 0.003 Å |
α | 90° |
β | 103.39 ± 0.03° |
γ | 90° |
Cell volume | 2778.1 ± 1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1282 |
Residual factor for significantly intense reflections | 0.0863 |
Weighted residual factors for significantly intense reflections | 0.1882 |
Weighted residual factors for all reflections included in the refinement | 0.2055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
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/2230176.html
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