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Information card for entry 1540507
Preview
Coordinates | 1540507.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H16 O2 |
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Calculated formula | C9 H16 O2 |
SMILES | OC(=O)/C=C/CCCCCC |
Title of publication | Synthesis and Molecular Structures of (E)-non-2-enoic Acid and (E)-dec-2-enoic Acid |
Authors of publication | Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian |
Journal of publication | Crystals |
Year of publication | 2015 |
Journal volume | 5 |
Journal issue | 4 |
Pages of publication | 466 |
a | 10.6473 ± 0.0004 Å |
b | 5.2855 ± 0.0002 Å |
c | 17.0313 ± 0.0007 Å |
α | 90° |
β | 106.099 ± 0.001° |
γ | 90° |
Cell volume | 920.87 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0421 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.1044 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
170126 (current) | 2015-11-06 | cif/ Adding structures of 1540507 via cif-deposit CGI script. |
1540507.cif |
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Users of the data should acknowledge the original authors of the
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