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Information card for entry 7205500
Preview
Coordinates | 7205500.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C59 H37 B F24 Mo N4 O3 |
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Calculated formula | C59 H37 B F24 Mo N4 O3 |
SMILES | [Mo]1234(OC(c5[n]1cccc5)(c1[n]2cccc1)c1ccccn1)(C(=[CH2]3)(C4)C)(C#[O])C#[O].FC(F)(F)c1cc(cc(C(F)(F)F)c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)C(F)(F)F.[nH+]1ccccc1 |
Title of publication | Hydrogen-bonded adducts between neutral molecules and [Mo(η3-methallyl)(CO)2(HOC(py)3)]+: snapshots of a deprotonation |
Authors of publication | Morales, Dolores; Pérez, Julio; Martínez-García, Héctor; Puerto, Marcos; del Río, Ignacio |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 60 |
a | 12.8482 ± 0.0003 Å |
b | 12.969 ± 0.0003 Å |
c | 18.5662 ± 0.0005 Å |
α | 98.097 ± 0.002° |
β | 108.331 ± 0.002° |
γ | 90.332 ± 0.002° |
Cell volume | 2903.26 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0621 |
Residual factor for significantly intense reflections | 0.0564 |
Weighted residual factors for significantly intense reflections | 0.1556 |
Weighted residual factors for all reflections included in the refinement | 0.1606 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
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/7205500.html
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Users of the data should acknowledge the original authors of the
structural data.