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Information card for entry 1557660
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Coordinates | 1557660.cif |
---|---|
Original IUCr paper | HTML |
Formula | C13 H24 O4 |
---|---|
Calculated formula | C13 H24 O4 |
SMILES | O=C(O)CCCCCCCCCCCC(=O)O |
Title of publication | Probing the structural pathway of conformational polymorph nucleation by comparing a series of α,ω-alkanedicarboxylic acids |
Authors of publication | Shi, Peng; Xu, Shijie; Ma, Yiming; Tang, Weiwei; Zhang, Feng; Wang, Jingkang; Gong, Junbo |
Journal of publication | IUCrJ |
Year of publication | 2020 |
Journal volume | 7 |
Journal issue | 3 |
a | 5.5195 ± 0.0011 Å |
b | 9.4058 ± 0.0019 Å |
c | 26.283 ± 0.005 Å |
α | 90° |
β | 90.84 ± 0.03° |
γ | 90° |
Cell volume | 1364.3 ± 0.5 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113.15 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0808 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for significantly intense reflections | 0.1826 |
Weighted residual factors for all reflections included in the refinement | 0.2351 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
249730 (current) | 2020-03-26 | cif/ Adding structures of 1557660, 1557661 via cif-deposit CGI script. |
1557660.cif |
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Users of the data should acknowledge the original authors of the
structural data.