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Information card for entry 4341694
Preview
| Coordinates | 4341694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H84 O26 Zr4 |
|---|---|
| Calculated formula | C48 H84 O26 Zr4 |
| SMILES | C1(C(C)C)=[O][Zr]23456(OC(C(C)C)=[O][Zr]789%10%11(OC(=[O][Zr]%12%13%14(OC(C(C)C)=[O][Zr]%15(OC(=[O]4)C(C)C)([O]5C(=[O]%15)C(C)C)([O]=C(C(C)C)O%13)([O]9%12)([O]6%10)[O]=C(C(C)C)O3)([O]=C(O%14)C(C)C)([O]7C(=[O]8)C(C)C)OC(C(C)C)=[O]%11)C(C)C)O1)[O]=C(O2)C(C)C |
| Title of publication | Synthesis and Structural Characterization of Group 4 Metal Carboxylates for Nanowire Production. |
| Authors of publication | Boyle, Timothy J.; Yonemoto, Daniel T.; Doan, Thu Q.; Alam, Todd M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Pages of publication | 141117102556003 |
| a | 13.0666 ± 0.0004 Å |
| b | 12.2893 ± 0.0003 Å |
| c | 19.4521 ± 0.0005 Å |
| α | 90° |
| β | 91.102 ± 0.002° |
| γ | 90° |
| Cell volume | 3123.03 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341694.cif |
| 179519 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/16. |
4341694.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4341694.cif |
| 127630 | 2014-11-21 | cif/ Adding structures of 4341693, 4341694, 4341695, 4341696, 4341697, 4341698, 4341699 via cif-deposit CGI script. |
4341694.cif |
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Users of the data should acknowledge the original authors of the
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