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Information card for entry 4512428
Preview
| Coordinates | 4512428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H100 B3 La N10 O22 |
|---|---|
| Calculated formula | C90 H100 B3 La N10 O22 |
| SMILES | c12c3c(cc4ccccc14)O[B]1(O3)Oc3c(c4c5c(cc6ccccc46)O[B]4(Oc6c(c7c8c(cc9ccccc79)O[B]7(Oc9c2c2c(cc9O7)cccc2)O8)c2c(cc6O4)cccc2)O5)c2c(cc3O1)cccc2.C(N(C)C)=[O][La]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.C(=O)N(C)C |
| Title of publication | Formation of Lanthanide(III)-Containing Metallosupramolecular Arrays Induced by Tris(spiroborate) Twin Bowl |
| Authors of publication | Danjo, Hiroshi; Nakagawa, Toshi; Katagiri, Kosuke; Kawahata, Masatoshi; Yoshigai, Seiki; Miyazawa, Toshifumi; Yamaguchi, Kentaro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 384 |
| a | 14.596 ± 0.003 Å |
| b | 18.269 ± 0.004 Å |
| c | 19.118 ± 0.004 Å |
| α | 85.26 ± 0.03° |
| β | 74.4 ± 0.03° |
| γ | 68.06 ± 0.03° |
| Cell volume | 4554 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512428.cif |
| 179671 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512428.cif |
| 130463 | 2015-02-04 | cif/ Updating files of 4512428, 4512429, 4512430, 4512431, 4512432, 4512433, 4512434 Original log message: Adding full bibliography for 4512428--4512434.cif. |
4512428.cif |
| 128180 | 2014-12-06 | cif/ Adding structures of 4512428 via cif-deposit CGI script. |
4512428.cif |
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Users of the data should acknowledge the original authors of the
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