Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105016
Preview
| Coordinates | 4105016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H92 Fe10 N4 S9 Si8 |
|---|---|
| Calculated formula | C46 H92 Fe10 N4 S9 Si8 |
| SMILES | [Fe]1234([Fe]56789%10[Fe]%11%12%13%14([Fe]15([S]157%12[Fe]7%12%15%11([Fe]%11%1661([Fe]1657([Fe]([S]%12%11)([S]%151)([S]%166)N([Si](C)(C)C)[Si](C)(C)C)S[c]15[cH]6[Fe]7%11%12%15%16%17%181([cH]5[cH]7[cH]%11[cH]6%12)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[N]%10([Si](C)(C)C)[Si](C)(C)C)[N]%14([Si](C)(C)C)[Si](C)(C)C)([S]39)([S]4%13)S[c]13[cH]4[Fe]5679%10%11%121([cH]3[cH]5[cH]6[cH]47)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[S]28)N([Si](C)(C)C)[Si](C)(C)C |
| Title of publication | Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster Complexes Modeling the Nitrogenase P-Cluster |
| Authors of publication | Yasuhiro Ohki; Motosuke Imada; Ayuro Murata; Yusuke Sunada; Shun Ohta; Masaru Honda; Takahiro Sasamori; Norihiro Tokitoh; Motomi Katada; Kazuyuki Tatsumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 13168 - 13178 |
| a | 14.1787 ± 0.0014 Å |
| b | 21.225 ± 0.002 Å |
| c | 24.581 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7397.5 ± 1.2 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4105016.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105016.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105016.cif |
| 30195 | 2011-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105016 via cif-deposit CGI script. |
4105016.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.