Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7104105
Preview
| Coordinates | 7104105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H38 Fe Mo N2 O4 |
|---|---|
| Calculated formula | C35 H38 Fe Mo N2 O4 |
| SMILES | N1(C(=[Mo](C#[O])(C#[O])(C#[O])C#[O])N([c]23[Fe]456789%10([c]%111[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)C1C2CC3CC1CC(C2)C3)C1C2CC3CC1CC(C2)C3 |
| Title of publication | A stable crystalline N-heterocyclic carbene with a 1,1'-ferrocenediyl backbone. |
| Authors of publication | Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2008 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 98 - 100 |
| a | 13.549 ± 0.002 Å |
| b | 20.097 ± 0.005 Å |
| c | 11.2263 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3056.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.2096 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.748 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180144 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/41. |
7104105.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7104105.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7104105.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7104105.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7104105.cif |
| 828 | 2009-10-12 | cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data. |
7104105.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.