Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324082
Preview
| Coordinates | 4324082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H38 B Fe N O Si2 |
|---|---|
| Calculated formula | C25 H38 B Fe N O Si2 |
| SMILES | [Fe]123456(C#[O])([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)[C](#[C]5c1ccccc1)B6N([Si](C)(C)C)[Si](C)(C)C |
| Title of publication | Borylene-Based Functionalization of Iron-Alkynyl-σ-Complexes and Stepwise Reversible Metal-Boryl-to-Borirene Transformation: Synthesis, Characterization, and Density Functional Theory Studies |
| Authors of publication | Holger Braunschweig; Qing Ye; Krzysztof Radacki; Peter Brenner; Gernot Frenking; Susmita De |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 62 - 71 |
| a | 7.2055 ± 0.0008 Å |
| b | 19.729 ± 0.002 Å |
| c | 19.868 ± 0.002 Å |
| α | 71.52 ± 0.005° |
| β | 83.681 ± 0.005° |
| γ | 85.313 ± 0.005° |
| Cell volume | 2659.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179343 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40. |
4324082.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324082.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324082.cif |
| 24373 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324082 via cif-deposit CGI script. |
4324082.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.