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Information card for entry 7017427
Preview
Coordinates | 7017427.cif |
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Original paper (by DOI) | HTML |
Common name | (pmtpm-SCN) |
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Formula | C14 H11 N3 S2 |
Calculated formula | C14 H11 N3 S2 |
SMILES | S(c1c(N=C2N=C([S-])[n+]3ccccc23)cccc1)C |
Title of publication | First structural example of a metal uncoordinated mesoionic imidazo[1,5-a]pyridine and its precursor intermediate copper complex: an insight to the catalytic cycle. |
Authors of publication | Roy, Suprakash; Javed, Saleem; Olmstead, Marilyn M.; Patra, Apurba K. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 48 |
Pages of publication | 12866 - 12876 |
a | 7.416 ± 0.007 Å |
b | 8.04 ± 0.007 Å |
c | 12.085 ± 0.01 Å |
α | 74.754 ± 0.012° |
β | 79.687 ± 0.012° |
γ | 63.974 ± 0.011° |
Cell volume | 623 ± 1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0937 |
Residual factor for significantly intense reflections | 0.0638 |
Weighted residual factors for significantly intense reflections | 0.1517 |
Weighted residual factors for all reflections included in the refinement | 0.1703 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
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/7017427.html
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Users of the data should acknowledge the original authors of the
structural data.