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Information card for entry 2020393
Preview
Coordinates | 2020393.cif |
---|---|
Structure factors | 2020393.hkl |
Original IUCr paper | HTML |
Common name | Morpholinium 3,5-dinitrobenzoate |
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Chemical name | Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 3,5-dinitrobenzoate |
Formula | C11 H13 N3 O7 |
Calculated formula | C11 H13 N3 O7 |
SMILES | O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O1CC[NH2+]CC1 |
Title of publication | Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues |
Authors of publication | Smith, Graham; Lynch, Daniel E. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 2 |
Pages of publication | 105 - 111 |
a | 21.208 ± 0.002 Å |
b | 5.6443 ± 0.0004 Å |
c | 23.9753 ± 0.0019 Å |
α | 90° |
β | 116.326 ± 0.012° |
γ | 90° |
Cell volume | 2572.3 ± 0.5 Å3 |
Cell temperature | 200 ± 1 K |
Ambient diffraction temperature | 200 ± 1 K |
Number of distinct elements | 4 |
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 | 0.0981 |
Residual factor for significantly intense reflections | 0.0558 |
Weighted residual factors for significantly intense reflections | 0.0971 |
Weighted residual factors for all reflections included in the refinement | 0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020393.cif 2020393.hkl |
177470 | 2016-03-04 | cif/ Updating files of 2020391, 2020392, 2020393, 2020394 Original log message: Adding full bibliography for 2020391--2020394.cif. |
2020393.cif 2020393.hkl |
174510 | 2016-01-16 | cif/ hkl/ Adding structures of 2020391, 2020392, 2020393, 2020394 via cif-deposit CGI script. |
2020393.cif 2020393.hkl |
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Users of the data should acknowledge the original authors of the
structural data.