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Information card for entry 7017090
Preview
| Coordinates | 7017090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H54 B4 F16 Mo4 N14 O8 |
|---|---|
| Calculated formula | C40 H54 B4 F16 Mo4 N14 O8 |
| SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12=[O][Mo]3([N]#CC)([N]#CC)OC(C4(CCC4)C4=[O][Mo]5([N]#CC)([N]#CC)OC(C62CCC6)=[O][Mo]5([N]#CC)([N]#CC)([N]#CC)O4)=[O][Mo]3([N]#CC)([N]#CC)O1.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC |
| Title of publication | Dicarboxylate-bridged (Mo(2))(n) (n = 2, 3, 4) paddle-wheel complexes: potential intermediate building blocks for metal-organic frameworks. |
| Authors of publication | Köberl, Mathias; Cokoja, Mirza; Bechlars, Bettina; Herdtweck, Eberhardt; Kühn, Fritz E |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 43 |
| Pages of publication | 11490 - 11496 |
| a | 10.6698 ± 0.0004 Å |
| b | 10.7944 ± 0.0005 Å |
| c | 15.1873 ± 0.0006 Å |
| α | 89.095 ± 0.002° |
| β | 86.007 ± 0.002° |
| γ | 64.711 ± 0.002° |
| Cell volume | 1577.52 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0238 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7017090.cif |
| 179874 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/70. |
7017090.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017090.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017090.cif |
| 30054 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017089, 7017090 via cif-deposit CGI script. |
7017090.cif |
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