Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7153635
Preview
Coordinates | 7153635.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H5 I2 N3 S |
---|---|
Calculated formula | C10 H5 I2 N3 S |
SMILES | Ic1sc(cc1)n1nnc2c(I)cccc12 |
Title of publication | Deproto-metallation using a mixed lithium-zinc base and computed CH acidity of 1-aryl 1H-benzotriazoles and 1-aryl 1H-indazoles. |
Authors of publication | Nagaradja, Elisabeth; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Mongin, Florence |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2014 |
Journal volume | 12 |
Journal issue | 9 |
Pages of publication | 1475 - 1487 |
a | 4.104 ± 0.0001 Å |
b | 22.5488 ± 0.0007 Å |
c | 25.9538 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2401.77 ± 0.13 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P b c 21 |
Hall space group symbol | P 2c -2b |
Residual factor for all reflections | 0.0466 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1001 |
Weighted residual factors for all reflections included in the refinement | 0.1015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7153635.cif |
105748 | 2014-03-12 | cif/ Adding structures of 7153623, 7153624, 7153625, 7153626, 7153627, 7153628, 7153629, 7153630, 7153631, 7153632, 7153633, 7153634, 7153635 via cif-deposit CGI script. |
7153635.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.