Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103667
Preview
| Coordinates | 4103667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C156 H96 Mo6 O42 |
|---|---|
| Calculated formula | C156 H96 Mo6 O42 |
| SMILES | C12c3ccc(cc3)C#Cc3cc(OC)c(OC)cc3C#Cc3ccc(cc3)C3=[O][Mo]456([O]=C7c8ccc(cc8)C#Cc8cc(OC)c(OC)cc8C#Cc8ccc(cc8)C8=[O][Mo]9%10%11([O]=C%12c%13ccc(cc%13)C#Cc%13cc(OC)c(OC)cc%13C#Cc%13ccc(cc%13)C%13=[O][Mo]%14%15(O1)([OH2])[Mo]1([O]=2)([OH2])(O%13)[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(O6)=[O][Mo]4(O3)(O7)([OH2])[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(O%11)=[O][Mo]9(O%12)(O8)([OH2])[O]=C(c2ccc(cc2)C#Cc2cc(OC)c(OC)cc2C#Cc2ccc(cc2)C(=[O]%15)O1)O%10)O5)O%14)[OH2])[OH2] |
| Title of publication | Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers |
| Authors of publication | Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17599 - 17610 |
| a | 25.807 ± 0.002 Å |
| b | 25.807 ± 0.002 Å |
| c | 29.78 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 17176 ± 3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.354 |
| Residual factor for significantly intense reflections | 0.0975 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103667.cif |
| 178782 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36. |
4103667.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4103667.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103667.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103667.cif |
| 26700 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103667 via cif-deposit CGI script. |
4103667.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.