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Information card for entry 4318334
Preview
| Coordinates | 4318334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H64 Bi2 Nb2 O28 |
|---|---|
| Calculated formula | C68 H64 Bi2 Nb2 O28 |
| SMILES | [Bi]123([O]=C(c4c(cccc4)O)O1)(OC(=[O]2)c1c(cccc1)O)[O]=C1O[Nb]2(Oc4ccccc14)(OC(C)C)(OC(C)C)Oc1ccccc1C(O2)=[O][Bi]12([O]=C(c4c(cccc4)O)O1)(OC(=[O]2)c1c(cccc1)O)[O]=C1O[Nb]2(Oc4ccccc14)(OC(C)C)(OC(C)C)Oc1ccccc1C(O2)=[O]3 |
| Title of publication | Heterobimetallic Bismuth-Transition Metal Salicylate Complexes as Molecular Precursors for Ferroelectric Materials. Synthesis and Structure of Bi2M2(sal)4(Hsal)4(OR)4 (M = Nb, Ta; R = CH2CH3, CH(CH3)2), Bi2Ti3(sal)8(Hsal)2, and Bi2Ti4(OiPr)(sal)10(Hsal) (sal = O2CC6H4-2-O; Hsal = O2CC6H4-2-OH) |
| Authors of publication | John H. Thurston; Kenton H. Whitmire |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4194 - 4205 |
| a | 11.231 ± 0.002 Å |
| b | 12.997 ± 0.003 Å |
| c | 13.615 ± 0.003 Å |
| α | 65.83 ± 0.03° |
| β | 72.49 ± 0.03° |
| γ | 85.07 ± 0.03° |
| Cell volume | 1727.5 ± 0.8 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4318334.cif |
| 179263 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/83. |
4318334.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318334.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318334.cif |
| 15047 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4318334 via cif-deposit CGI script. |
4318334.cif |
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