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Information card for entry 7109888
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Coordinates | 7109888.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | M-FcCN_LT |
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Formula | C12 H11 Fe N |
Calculated formula | C12 H11 Fe N |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)CC#N |
Title of publication | Mechanochemical and silica gel-mediated formation of highly electron-poor 1-cyanocarbonylferrocene |
Authors of publication | Daniel Nieto; Sonia Bruna; M. Merced Montero-Campillo; Josefina Perles; Ana Ma Gonzalez-Vadillo; Julia Mendez; Otilia Mo; Isabel Cuadrado |
Journal of publication | Chem.Commun. |
Year of publication | 2013 |
Journal volume | 49 |
Pages of publication | 9785 |
a | 13.0855 ± 0.0017 Å |
b | 7.5248 ± 0.0009 Å |
c | 10.2932 ± 0.0011 Å |
α | 90° |
β | 104.676 ± 0.006° |
γ | 90° |
Cell volume | 980.5 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0292 |
Residual factor for significantly intense reflections | 0.0234 |
Weighted residual factors for significantly intense reflections | 0.0722 |
Weighted residual factors for all reflections included in the refinement | 0.0886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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