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Information card for entry 4119825
Preview
Coordinates | 4119825.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | chisholm1921 |
---|---|
Formula | C98 H112 Au2 Mo2 O12 P2 S2 |
Calculated formula | C98 H112 Au2 Mo2 O12 P2 S2 |
SMILES | C1(c2ccc(C#C[Au][P](c3ccccc3)(c3ccccc3)c3ccccc3)s2)=[O][Mo]234OC(=[O][Mo]4(OC(=[O]2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([O]=C(c2ccc(C#C[Au][P](c4ccccc4)(c4ccccc4)c4ccccc4)s2)O3)O1)c1c(cc(cc1C(C)C)C(C)C)C(C)C.C1CCCO1.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 | 18.1995 ± 0.0003 Å |
b | 14.7978 ± 0.0002 Å |
c | 18.4363 ± 0.0003 Å |
α | 90° |
β | 104.156 ± 0.001° |
γ | 90° |
Cell volume | 4814.35 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0641 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1148 |
Weighted residual factors for all reflections included in the refinement | 0.1242 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation probe | x-ray |
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/4119825.html
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