Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076327
Preview
| Coordinates | 4076327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | organometallic network |
|---|---|
| Formula | C30 H25 Cr O4 |
| Calculated formula | C30 H25 Cr O4 |
| SMILES | [Cr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]61.O=C(O)[C@@H]1C2c3c(cccc3)C(c3c2cccc3)[C@H]1C(=O)[O-].[Cr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]61.O=C(O)[C@H]1C2c3c(cccc3)C(c3c2cccc3)[C@@H]1C(=O)[O-] |
| Title of publication | Shape Takes the Lead: Templating Organic 3D-Frameworks around Organometallic Sandwich Compounds |
| Authors of publication | Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1688 |
| a | 16.3726 ± 0.0009 Å |
| b | 9.9754 ± 0.0006 Å |
| c | 14.5407 ± 0.0008 Å |
| α | 90° |
| β | 104.215 ± 0.006° |
| γ | 90° |
| Cell volume | 2302.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4076327.cif |
| 178652 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63. |
4076327.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076327.cif |
| 51926 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076321, 4076322, 4076323, 4076324, 4076325, 4076326, 4076327 via cif-deposit CGI script. |
4076327.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.