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Information card for entry 4508153
Preview
Coordinates | 4508153.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H12 N2 O3 |
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Calculated formula | C8 H12 N2 O3 |
SMILES | c1(CCC(=O)O)nnc(C(C)C)o1 |
Title of publication | 1,3,4-Oxadiazoles for Crystal Engineering. Convenient Synthesis and Self-Assembly: Nonchiral Chains versus Chiral Helices |
Authors of publication | Gutov, Oleksii V. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 3953 |
a | 9.8937 ± 0.0006 Å |
b | 10.9771 ± 0.0008 Å |
c | 17.1409 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1861.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0635 |
Residual factor for significantly intense reflections | 0.0414 |
Weighted residual factors for significantly intense reflections | 0.0734 |
Weighted residual factors for all reflections included in the refinement | 0.0805 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179617 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508153.cif |
88850 | 2013-10-09 | cif/ Adding structures of 4508153 via cif-deposit CGI script. |
4508153.cif |
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Users of the data should acknowledge the original authors of the
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