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Information card for entry 7205498
Preview
Coordinates | 7205498.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H48 B F24 Mo N5 O3 |
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Calculated formula | C63 H48 B F24 Mo N5 O3 |
SMILES | [Mo]1234([CH2]=[C]1(C2)C)(C#[O])(C#[O])[n]1c(C(c2ccccn2)(c2cccc[n]32)O4)cccc1.C1CCN2CCCCCC2=[NH+]1.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[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(c1)C(F)(F)F)C(F)(F)F |
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 | 12.7311 ± 0.0003 Å |
b | 14.0298 ± 0.0004 Å |
c | 35.9014 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6412.5 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.097 |
Residual factor for significantly intense reflections | 0.0567 |
Weighted residual factors for significantly intense reflections | 0.1362 |
Weighted residual factors for all reflections included in the refinement | 0.1792 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/7205498.html
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Users of the data should acknowledge the original authors of the
structural data.