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Information card for entry 7020122
Preview
| Coordinates | 7020122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Mo2(O2CCC-9-Anth)2(TiPB)2 |
|---|---|
| Formula | C84 H92 Mo2 O10 S2 |
| Calculated formula | C84 H92 Mo2 O10 S2 |
| SMILES | C1(C#Cc2c3ccccc3cc3c2cccc3)=[O][Mo]234OC(=[O][Mo]2(O1)([O]=S(C)C)([O]=C(C#Cc1c2ccccc2cc2ccccc12)O3)OC(=[O]4)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C.CS(C)=O |
| Title of publication | Photophysical properties of MM quadruply bonded complexes (M = Mo, W) supported by carboxylate ligands: charge delocalization and dynamics in S(1) and T(1) states. |
| Authors of publication | Alberding, Brian G.; Brown-Xu, Samantha E; Chisholm, Malcolm H.; Gustafson, Terry L.; Reed, Carly R.; Naseri, Vesal |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 42 |
| Pages of publication | 13097 - 13104 |
| a | 9.7536 ± 0.0001 Å |
| b | 14.6021 ± 0.0001 Å |
| c | 26.215 ± 0.0002 Å |
| α | 90° |
| β | 94.0908 ± 0.0002° |
| γ | 90° |
| Cell volume | 3724.11 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179905 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/01. |
7020122.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020122.cif |
| 71507 | 2013-01-20 | cif/ Adding structures of 7020122 via cif-deposit CGI script. |
7020122.cif |
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