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Information card for entry 7053178
Preview
| Coordinates | 7053178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H26 Cl8 N12 O17 Zr |
|---|---|
| Calculated formula | C36 H26 Cl8 N12 O17 Zr |
| SMILES | [Zr]1234(OC5=C(C(=O)C(=O)C(=C5O1)Cl)Cl)(OC1=C(C(=O)C(=O)C(=C1O2)Cl)Cl)(OC1C(=C(C(=O)C(=O)C=1Cl)Cl)O3)OC1=C(C(=O)C(=O)C(=C1O4)Cl)Cl.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.c1c[nH+]c([nH]1)N.O |
| Title of publication | Extended H-bond networks based on guanidinium H-donors and [Zr(A)4]4− H-acceptor units: modulation of the assemblage and guest accessible volume by chemical design (A = oxalate, dihydrobenzoquinonate, chloranilate) |
| Authors of publication | Mouchaham, Georges; Roques, Nans; Duhayon, Carine; Imaz, Inhar; Sutter, Jean-Pascal |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 11 |
| Pages of publication | 3476 |
| a | 17.4105 ± 0.0004 Å |
| b | 20.2998 ± 0.0005 Å |
| c | 13.9896 ± 0.0004 Å |
| α | 90° |
| β | 111.033 ± 0.003° |
| γ | 90° |
| Cell volume | 4614.9 ± 0.2 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for all reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0273 |
| Weighted residual factors for all reflections included in the refinement | 0.0255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053178.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7053178.cif |
| 90678 | 2013-11-18 | cif/ Adding structures of 7053173, 7053174, 7053175, 7053176, 7053177, 7053178, 7053179 via cif-deposit CGI script. |
7053178.cif |
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