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Information card for entry 4501679
Preview
Coordinates | 4501679.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H40 O21 |
---|---|
Calculated formula | C32 H40 O21 |
SMILES | OC(=O)c1cc(O)cc(O)c1.Oc1cc(O)cc(C(=O)O)c1.OC(=O)c1cc(O)cc(O)c1.OC(=O)c1cc(O)cc(O)c1.O1CCCC1.O.O.O.O |
Title of publication | Polymorphism in Isomeric Dihydroxybenzoic Acids |
Authors of publication | Sarma, Bipul; Sanphui, Palash; Nangia, Ashwini |
Journal of publication | Crystal Growth & Design |
Year of publication | 2010 |
Journal volume | 10 |
Journal issue | 5 |
Pages of publication | 2388 |
a | 24.977 ± 0.002 Å |
b | 9.1454 ± 0.0009 Å |
c | 19.3903 ± 0.0019 Å |
α | 90° |
β | 129.253 ± 0.001° |
γ | 90° |
Cell volume | 3429.8 ± 0.6 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 3 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0552 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.106 |
Weighted residual factors for all reflections included in the refinement | 0.1119 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179547 (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 4/50/16. |
4501679.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501679.cif |
36026 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501679 via cif-deposit CGI script. |
4501679.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.