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Information card for entry 7053174
Preview
| Coordinates | 7053174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H34 N12 O21 Zr |
|---|---|
| Calculated formula | C20 H34 N12 O21 Zr |
| SMILES | [nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.[nH]1cc[nH+]c1N.C1(=O)C(O[Zr]234(O1)(OC(=O)C(=O)O2)(OC(=O)C(=O)O3)OC(=O)C(=O)O4)=O.O.O.O.O.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 | 37.6265 ± 0.0011 Å |
| b | 7.2895 ± 0.0002 Å |
| c | 12.4055 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3402.56 ± 0.18 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for all reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0316 |
| Weighted residual factors for all reflections included in the refinement | 0.0309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0823 |
| 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. |
7053174.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. |
7053174.cif |
| 90678 | 2013-11-18 | cif/ Adding structures of 7053173, 7053174, 7053175, 7053176, 7053177, 7053178, 7053179 via cif-deposit CGI script. |
7053174.cif |
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