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Information card for entry 7034337
Preview
| Coordinates | 7034337.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C102 H150 Li2 N16 O6 |
|---|---|
| Calculated formula | C102 H150 Li2 N16 O6 |
| SMILES | [Li]1(O=C(Nc2ccccc2)N=C2N(C(C)(C)C)C=CN2C(C)(C)C)[O](c2c(cc(cc2C(C)(C)C)C)C(C)(C)C)[Li](O=C(Nc2ccccc2)N=C2N(C(C)(C)C)C=CN2C(C)(C)C)[O]1c1c(cc(cc1C(C)(C)C)C)C(C)(C)C.N1(C(N(C=C1)C(C)(C)C)=NC(=O)Nc1ccccc1)C(C)(C)C.N1(C(N(C=C1)C(C)(C)C)=NC(=O)Nc1ccccc1)C(C)(C)C |
| Title of publication | Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth metal coordination spheres - heterocubane core to polymeric structural motif formation. |
| Authors of publication | Naktode, Kishor; Bhattacharjee, Jayeeta; Nayek, Hari Pada; Panda, Tarun K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7458 - 7469 |
| a | 16.8744 ± 0.0006 Å |
| b | 14.2505 ± 0.0006 Å |
| c | 23.1944 ± 0.0013 Å |
| α | 90° |
| β | 114.678 ± 0.004° |
| γ | 90° |
| Cell volume | 5068.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0826 |
| Weighted residual factors for significantly intense reflections | 0.2408 |
| Weighted residual factors for all reflections included in the refinement | 0.241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7034337.cif |
| 180049 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/43. |
7034337.cif |
| 138643 | 2015-06-07 | cif/ Updating files of 7034333, 7034334, 7034335, 7034336, 7034337, 7034338, 7034339 Original log message: Adding full bibliography for 7034333--7034339.cif. |
7034337.cif |
| 133751 | 2015-03-10 | cif/ Adding structures of 7034333, 7034334, 7034335, 7034336, 7034337, 7034338, 7034339 via cif-deposit CGI script. |
7034337.cif |
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Users of the data should acknowledge the original authors of the
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