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Information card for entry 4512100
Preview
Coordinates | 4512100.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H6 O4 |
---|---|
Calculated formula | C8 H6 O4 |
SMILES | C(=O)(c1c(C(=O)O)cccc1)O |
Title of publication | Quantifying the Inter- and Intramolecular Interactions in Crystalline Phthalic Acid |
Authors of publication | Zhurov, Vladimir V.; Pinkerton, A. Alan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 5685 |
a | 4.9917 ± 0.0002 Å |
b | 14.1715 ± 0.0005 Å |
c | 9.5119 ± 0.0004 Å |
α | 90° |
β | 94.629 ± 0.003° |
γ | 90° |
Cell volume | 670.68 ± 0.05 Å3 |
Cell temperature | 20 ± 0.1 K |
Ambient diffraction temperature | 20 ± 0.1 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0159 |
Residual factor for significantly intense reflections | 0.0159 |
Weighted residual factors for all reflections included in the refinement | 0.014 |
RFsqd | 0.0157 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9865 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179668 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512100.cif |
126826 | 2014-11-11 | cif/ Updating files of 4512100 Original log message: Adding full bibliography for 4512100.cif. |
4512100.cif |
124969 | 2014-10-07 | cif/ Adding structures of 4512100 via cif-deposit CGI script. |
4512100.cif |
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Users of the data should acknowledge the original authors of the
structural data.