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Information card for entry 1551810
Preview
Coordinates | 1551810.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H12 N2 O4 |
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Calculated formula | C10 H12 N2 O4 |
SMILES | C1(=O)C=CC(=C/C1=C/NCCCO)N(=O)=O |
Title of publication | Crystal Structure of N-n-Propylalcohol-2-oxo-5-nitro-1-benzylidene-methylamine |
Authors of publication | KILIÇ, Isin; ERSAHIN, Ferda; AGAR, Erbil; ISIK, Samil |
Journal of publication | X-ray Structure Analysis Online |
Year of publication | 2009 |
Journal volume | 25 |
Pages of publication | 25 |
a | 10.953 ± 0.002 Å |
b | 5.5272 ± 0.0006 Å |
c | 18.754 ± 0.004 Å |
α | 90° |
β | 108.306 ± 0.016° |
γ | 90° |
Cell volume | 1077.9 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1606 |
Residual factor for significantly intense reflections | 0.0719 |
Weighted residual factors for significantly intense reflections | 0.1109 |
Weighted residual factors for all reflections included in the refinement | 0.1368 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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216423 (current) | 2019-06-20 | cif/ Adding structures of 1551810 via cif-deposit CGI script. |
1551810.cif |
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