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Information card for entry 4317407
Preview
| Coordinates | 4317407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 B F4 O |
|---|---|
| Calculated formula | C15 H13 B F4 O |
| SMILES | c12cc(C)cc(C)c1oc1c2cc[cH+]cc1.[B](F)(F)(F)[F-] |
| Title of publication | Molybdenum Complexes with Linked Cycloheptatrienyl-Phenolate Ligands |
| Authors of publication | Matthias Tamm; Thomas Bannenberg; Bernd Dreßel; Roland Fröhlich; Christiane Holst |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 47 - 59 |
| a | 7.012 ± 0.004 Å |
| b | 16.498 ± 0.003 Å |
| c | 12.121 ± 0.002 Å |
| α | 90° |
| β | 98.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1386.5 ± 0.9 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2636 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.2486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4317407.cif |
| 192782 | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4317407.cif |
| 179254 | 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 4/31/74. |
4317407.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317407.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317407.cif |
| 11887 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4317407 via cif-deposit CGI script. |
4317407.cif |
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