Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111649
Preview
Coordinates | 7111649.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H11 N O S |
---|---|
Calculated formula | C10 H11 N O S |
SMILES | N#CC(c1ccccc1)=S(C)(C)=O |
Title of publication | Elusive ethynyl azides: trapping by 1,3-dipolar cycloaddition and decomposition to cyanocarbenes |
Authors of publication | Banert, Klaus; Hagedorn, Manfred; Wutke, Jens; Ecorchard, Petra; Schaarschmidt, Dieter; Lang, Heinrich |
Journal of publication | Chemical Communications |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 23 |
Pages of publication | 4058 |
a | 10.1145 ± 0.0007 Å |
b | 8.615 ± 0.0007 Å |
c | 22.2122 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1935.5 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0363 |
Residual factor for significantly intense reflections | 0.0308 |
Weighted residual factors for significantly intense reflections | 0.0758 |
Weighted residual factors for all reflections included in the refinement | 0.0817 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111649.cif |
96715 | 2014-01-29 | cif/ Adding structures of 7111636, 7111637, 7111638, 7111639, 7111640, 7111641, 7111642, 7111643, 7111644, 7111645, 7111646, 7111647, 7111648, 7111649, 7111650 via cif-deposit CGI script. |
7111649.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.