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Information card for entry 4119824
Preview
Coordinates | 4119824.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H76 Mo2 O11 S2 |
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Calculated formula | C58 H76 Mo2 O11 S2 |
SMILES | C1(c2ccc(C#C)s2)=[O][Mo]234[Mo](O1)([O]=C(c1ccc(C#C)s1)O2)(OC(c1c(cc(cc1C(C)C)C(C)C)C(C)C)=[O]3)[O]=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)O4.C1CCCO1.C1CCCO1.C1CCCO1 |
Title of publication | Metal-Metal Quadruple Bonds Supported by 5-Ethynylthiophene-2-carboxylato Ligands: Preparation, Molecular and Electronic Structures, Photoexcited State Dynamics, and Application as Molecular Synthons |
Authors of publication | Samantha E. Brown-Xu; Malcolm H. Chisholm; Christopher B. Durr; Thomas F. Spilker |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 8254 - 8259 |
a | 23.8873 ± 0.0006 Å |
b | 9.0066 ± 0.0002 Å |
c | 27.0771 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5825.5 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0668 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.085 |
Weighted residual factors for all reflections included in the refinement | 0.0944 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4119824.html
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