Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4330516
Preview
| Coordinates | 4330516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H34 B4 Mo2 S2 |
|---|---|
| Calculated formula | C20 H34 B4 Mo2 S2 |
| SMILES | [Mo]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)[Mo]1234%11%12%13%14%15([c]%16([c]1([c]2([c]3([c]4%16C)C)C)C)C)[S]5[BH]7%12[BH]%10%15[BH]8%13[BH]9%14[S]6%11 |
| Title of publication | Theoretical and Experimental Investigations on Hypoelectronic Heterodimetallaboranes of Group 6 Transition Metals |
| Authors of publication | Bellie Sundaram Krishnamoorthy; Arunabha Thakur; Kiran Kumar Varma Chakrahari; Shubhankar Kumar Bose; Paul Hamon; Thierry Roisnel; Samia Kahlal; Sundargopal Ghosh; Jean-François Halet |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 10375 - 10383 |
| a | 15.1781 ± 0.0003 Å |
| b | 32.341 ± 0.0007 Å |
| c | 16.5167 ± 0.0003 Å |
| α | 90° |
| β | 114.685 ± 0.001° |
| γ | 90° |
| Cell volume | 7366.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0997 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1841 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179408 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05. |
4330516.cif |
| 88562 | 2013-09-27 | smi/4 Adding SMILES for boron-containing compounds. |
4330516.cif |
| 79787 | 2013-04-05 | cif/ Adding structures of 4330516 via cif-deposit CGI script. |
4330516.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.