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Information card for entry 4511211
Preview
Coordinates | 4511211.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H8 N2 |
---|---|
Calculated formula | C6 H8 N2 |
SMILES | n1c(cccc1)NC |
Title of publication | Unusual Chemical Ratio, Z″ Values, and Polymorphism in Three NewN-Methyl Aminopyridine‒4-Nitrophenol Adducts |
Authors of publication | Draguta, Sergiu; Yakovenko, Andrey A.; Fonari, Marina S.; Timofeeva, Tatiana V. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 7 |
Pages of publication | 3423 |
a | 7.939 ± 0.005 Å |
b | 8.809 ± 0.004 Å |
c | 18.406 ± 0.011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1287.2 ± 1.3 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1213 |
Residual factor for significantly intense reflections | 0.0881 |
Weighted residual factors for significantly intense reflections | 0.2434 |
Weighted residual factors for all reflections included in the refinement | 0.2695 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179659 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511211.cif |
119046 | 2014-07-05 | cif/ Updating files of 4511210, 4511211, 4511212, 4511213, 4511214, 4511215, 4511216, 4511217 Original log message: Adding full bibliography for 4511210--4511217.cif. |
4511211.cif |
114966 | 2014-05-31 | cif/ Adding structures of 4511210, 4511211, 4511212, 4511213, 4511214, 4511215, 4511216, 4511217 via cif-deposit CGI script. |
4511211.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.