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Information card for entry 2240785
Preview
Coordinates | 2240785.cif |
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Structure factors | 2240785.hkl |
Original paper (by DOI) | HTML |
Chemical name | (<i>E</i>)-Undec-2-enoic acid |
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Formula | C11 H20 O2 |
Calculated formula | C11 H20 O2 |
SMILES | C(=O)(/C=C/CCCCCCCC)O |
Title of publication | Crystal structure of (<i>E</i>)-undec-2-enoic acid |
Authors of publication | Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 6 |
Pages of publication | o426 - o427 |
a | 4.6346 ± 0.0004 Å |
b | 5.42 ± 0.0005 Å |
c | 22.7564 ± 0.0019 Å |
α | 88.386 ± 0.002° |
β | 88.357 ± 0.002° |
γ | 78.34 ± 0.002° |
Cell volume | 559.46 ± 0.08 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0537 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1289 |
Weighted residual factors for all reflections included in the refinement | 0.1343 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240785.cif 2240785.hkl |
137444 | 2015-05-28 | cif/ hkl/ Adding structures of 2240785 via cif-deposit CGI script. |
2240785.cif 2240785.hkl |
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Users of the data should acknowledge the original authors of the
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