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Information card for entry 4507571
Preview
Coordinates | 4507571.cif |
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Original paper (by DOI) | HTML |
Formula | C7 H10 N Na O5 |
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Calculated formula | C7 H10 N Na O5 |
SMILES | C(=O)(c1c(cc(cc1)N)O)[O-].[Na+].O.O |
Title of publication | 4-Aminosalicylic Acid Adducts |
Authors of publication | Cherukuvada, Suryanarayan; Bolla, Geetha; Sikligar, Kanishka; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 4 |
Pages of publication | 1551 |
a | 8.79 ± 0.004 Å |
b | 14.615 ± 0.007 Å |
c | 6.955 ± 0.003 Å |
α | 90° |
β | 97.799 ± 0.008° |
γ | 90° |
Cell volume | 885.2 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0495 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179611 (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 4/50/75. |
4507571.cif |
85576 | 2013-05-07 | cif/ Adding structures of 4507571 via cif-deposit CGI script. |
4507571.cif |
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Users of the data should acknowledge the original authors of the
structural data.