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Information card for entry 2236684
Preview
| Coordinates | 2236684.cif |
|---|---|
| Structure factors | 2236684.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ-3-nitrobenzene-1,2-dicarboxylato)- κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^; κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2- nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate |
|---|---|
| Formula | C32 H30 N4 Nd2 O32 |
| Calculated formula | C32 H30 N4 Nd2 O32 |
| SMILES | C1(c2c(C(=O)O[Nd]345([O]=1)([O]=C1[O]3[Nd]36(OC(=O)c7c1cccc7N(=O)=O)([O]=C(c1c(C(=O)O3)c(ccc1)N(=O)=O)O)([O]=C([O]46)c1c(C(=O)O5)c(N(=O)=O)ccc1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])c(ccc2)N(=O)=O)O.O.O |
| Title of publication | Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate |
| Authors of publication | Chang, Yin-cheng; Pei, Zhi-chao; Shuai, Qi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1379 |
| a | 8.146 ± 0.0007 Å |
| b | 8.809 ± 0.0009 Å |
| c | 15.167 ± 0.0013 Å |
| α | 100.434 ± 0.001° |
| β | 91.106 ± 0.001° |
| γ | 104.482 ± 0.002° |
| Cell volume | 1033.96 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236684.cif 2236684.hkl |
| 181288 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/66. |
2236684.cif 2236684.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236684.cif 2236684.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236684.cif 2236684.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236684.cif 2236684.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236684.cif 2236684.hkl |
| 70284 | 2012-12-21 | cif/ Adding structures of 2236684 via cif-deposit CGI script. |
2236684.cif |
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