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Information card for entry 4081467
Preview
Coordinates | 4081467.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H12 Fe2 O7 S |
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Calculated formula | C18 H12 Fe2 O7 S |
SMILES | c12ccccc1[CH]1=[CH]3[C]45=[CH](C(=O)OC)[Fe]635(C4)(C#[O])(C#[O])[S]2[Fe]16(C#[O])(C#[O])C#[O] |
Title of publication | Skeletal Modification of Benzothiophene Mediated by Iron Carbonyls: Insertion of Terminal Alkynes with Migration of Amino and Alkoxy Groups |
Authors of publication | Kobayashi, Kyohei; Hirotsu, Masakazu; Kinoshita, Isamu |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 18 |
Pages of publication | 5030 |
a | 8.1802 ± 0.0008 Å |
b | 8.8256 ± 0.0011 Å |
c | 13.2557 ± 0.0016 Å |
α | 102.68 ± 0.003° |
β | 98.145 ± 0.003° |
γ | 95.024 ± 0.003° |
Cell volume | 917.24 ± 0.18 Å3 |
Cell temperature | 153 K |
Ambient diffraction temperature | 153 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0325 |
Residual factor for significantly intense reflections | 0.0268 |
Weighted residual factors for significantly intense reflections | 0.0598 |
Weighted residual factors for all reflections included in the refinement | 0.0628 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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