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Information card for entry 4309077
Preview
| Coordinates | 4309077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis-{hydrotris(3-isopropylpyrazol-1-yl)borato}- (2-naphtholato)dioxomolybdenum(VI) |
|---|---|
| Formula | C28 H35 B Mo N6 O3 |
| Calculated formula | C28 H35 B Mo N6 O3 |
| SMILES | C(c1[n]2n(cc1)[BH]1n3ccc(C(C)C)[n]3[Mo]2(=O)(=O)(Oc2cc3ccccc3cc2)[n]2n1ccc2C(C)C)(C)C |
| Title of publication | cis-Dioxomolybdenum(VI) and Oxo(phosphine oxide)molybdenum(IV) Complexes: Steric and Electronic Fine-Tuning of cis-[MoOS]2+ Precursors |
| Authors of publication | Christian J. Doonan; Andrew J. Millar; David J. Nielsen; Charles G. Young |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4506 - 4514 |
| a | 12.6654 ± 0.001 Å |
| b | 7.678 ± 0.0006 Å |
| c | 15.3752 ± 0.0013 Å |
| α | 90° |
| β | 99.593 ± 0.002° |
| γ | 90° |
| Cell volume | 1474.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.883 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309077.cif |
| 179128 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/90. |
4309077.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309077.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309077.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309077.cif |
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