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Information card for entry 4111973
Preview
| Coordinates | 4111973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H27 Mo O4 P Ru S3 |
|---|---|
| Calculated formula | C15 H27 Mo O4 P Ru S3 |
| SMILES | [c]12([c]3([c]4([Ru]56713([P](OC)(OC)OC)(S[Mo](=O)(=S)S5)[c]2([c]6([c]47C)C)C)C)C)C |
| Title of publication | Synthesis and Crystal Structure of an Open Capsule-Type Octanuclear Heterometallic Sulfide Cluster with a Linked Incomplete Double Cubane Framework without an Intramolecular Inversion Center |
| Authors of publication | Bunsho Kure; Seiji Ogo; Daisuke Inoki; Hidetaka Nakai; Kiyoshi Isobe; Shunichi Fukuzumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 14366 - 14374 |
| a | 9.449 ± 0.006 Å |
| b | 16.93 ± 0.01 Å |
| c | 13.252 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2120 ± 2 Å3 |
| Cell temperature | 223.2 K |
| Number of distinct elements | 7 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.836 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111973.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4111973.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111973.cif |
| 63590 | 2012-08-05 | cif/ Adding structures of 4111973 via cif-deposit CGI script. |
4111973.cif |
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Users of the data should acknowledge the original authors of the
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