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Information card for entry 4324191
Preview
| Coordinates | 4324191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H60 B2 N16 Ni2 O16 P2 |
|---|---|
| Calculated formula | C54 H60 B2 N16 Ni2 O16 P2 |
| SMILES | [BH]12n3c(cc(C)[n]3[Ni]3([n]4n1c(C)cc4C)([O]=P(O[Ni]14([n]5c(cc(C)n5[BH](n5c(cc([n]15)C)C)n1[n]4c(cc1C)C)C)[O]=P(O3)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1c(cc(C)n21)C)C |
| Title of publication | Crystal Structures and Magnetic Properties of Nickel Complexes with Hydrotris(pyrazolyl)borate Ligand and Double Bridged by Phosphate Esters |
| Authors of publication | Luisa López-Banet; M. Dolores Santana; Gabriel García; Luis García; José Pérez; Teófilo Rojo; Luis Lezama; Jean-Pierre Costes |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 437 - 443 |
| a | 9.6445 ± 0.0008 Å |
| b | 14.7369 ± 0.0018 Å |
| c | 21.543 ± 0.002 Å |
| α | 90° |
| β | 92.99 ± 0.008° |
| γ | 90° |
| Cell volume | 3057.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1456 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.656 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4324191.cif |
| 179344 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/41. |
4324191.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324191.cif |
| 40896 | 2012-03-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4324191 via cif-deposit CGI script. |
4324191.cif |
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