Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4067463
Preview
| Coordinates | 4067463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H13 B7 Fe N2 O5 |
|---|---|
| Calculated formula | C11 H13 B7 Fe N2 O5 |
| SMILES | [C]1234OC(=[NH][Fe]5671([BH]182[BH]293[BH]345[BH]459[BH]982[BH]261[BH]734[CH]592)(C#[O])C#[O])c1ccc(N(=O)=O)cc1 |
| Title of publication | Toward Supramolecular Assembly of 10-Vertex {closo-2,1,10-FeC2B7} Clusters: Intramolecular Imidate Formation and Polymetallic, Polycluster Species |
| Authors of publication | Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 10 |
| Pages of publication | 2234 |
| a | 7.1973 ± 0.0002 Å |
| b | 14.6216 ± 0.0005 Å |
| c | 16.3759 ± 0.0006 Å |
| α | 90° |
| β | 99.126 ± 0.002° |
| γ | 90° |
| Cell volume | 1701.52 ± 0.1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178565 (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 4/06/74. |
4067463.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067463.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067463.cif |
| 34209 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067459, 4067460, 4067461, 4067462, 4067463, 4067464, 4067465, 4067466, 4067467, 4067468, 4067469, 4067470, 4067471, 4067472, 4067473, 4067474, 4067475, 4067476, 4067477 via cif-deposit CGI script. |
4067463.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.