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Information card for entry 4067096
Preview
| Coordinates | 4067096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H48 B2 Cl2 Mo2 N12 O4 |
|---|---|
| Calculated formula | C37 H48 B2 Cl2 Mo2 N12 O4 |
| SMILES | [Mo]123([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)(C1[Mo]24([n]5n(c(cc5C)C)[BH](n5[n]2c(C)cc5C)n2[n]4c(C)cc2C)([CH2]3=1)(C#[O])C#[O])(C#[O])C#[O].ClCCl |
| Title of publication | Synthesis of a Thiocarbamoyl Alkylidyne Complex and Caveats Associated with the Use of [Mo(≡CLi)(CO)2(Tp*)] (Tp* = Hydrotris(3,5-dimethylpyrazol-1-yl)borate) |
| Authors of publication | Colebatch, Annie L.; Hill, Anthony F.; Shang, Rong; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6482 |
| a | 12.5301 ± 0.0002 Å |
| b | 17.2161 ± 0.0003 Å |
| c | 20.5591 ± 0.0003 Å |
| α | 90° |
| β | 101.125 ± 0.001° |
| γ | 90° |
| Cell volume | 4351.66 ± 0.12 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.794 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178505 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/70. |
4067096.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067096.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067096.cif |
| 34081 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067095, 4067096, 4067097, 4067098 via cif-deposit CGI script. |
4067096.cif |
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