Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066410
Preview
| Coordinates | 4066410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H8 B Br Mn2 O6 |
|---|---|
| Calculated formula | C16 H8 B Br Mn2 O6 |
| SMILES | [Mn]1234(C#[O])(C#[O])(C#[O])[c]5(B([c]67[Mn]89%10(C#[O])(C#[O])(C#[O])[cH]6[cH]8[cH]9[cH]7%10)Br)[cH]1[cH]2[cH]3[cH]45 |
| Title of publication | Reactivity of [(C5Me5)Fe(C5H4BBr2)] and [(OC)3Mn(C5H4BBr2)] toward Et3SiH: Facile Access to [(OC)3Mn(C5H4BH2)]2and to Boron-Bridged Dinuclear Organometallics† |
| Authors of publication | Eckensberger, U. David; Weber, Mitra; Wildt, Julia; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5301 |
| a | 12.3192 ± 0.001 Å |
| b | 12.6324 ± 0.0007 Å |
| c | 22.76 ± 0.0018 Å |
| α | 90° |
| β | 96.661 ± 0.006° |
| γ | 90° |
| Cell volume | 3518 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1218 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.853 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178556 (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 4/06/64. |
4066410.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4066410.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066410.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066410.cif |
| 33886 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066406, 4066407, 4066408, 4066409, 4066410, 4066411, 4066412 via cif-deposit CGI script. |
4066410.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.