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Information card for entry 2242745
Preview
Coordinates | 2242745.cif |
---|---|
Structure factors | 2242745.hkl |
Original paper (by DOI) | HTML |
Common name | Compound X |
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Chemical name | Morpholinium hydrogen oxalate |
Formula | C6 H11 N O5 |
Calculated formula | C6 H11 N O5 |
SMILES | [O-]C(=O)C(=O)O.O1CC[NH2+]CC1 |
Title of publication | Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts |
Authors of publication | Mulrooney, David Z. T.; Madden, Eimear C.; Lonergan, Rhona F.; Slyusarchuk, Valentyna D.; Müller-Bunz, Helge; Keene, Tony D. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 12 |
Pages of publication | 1804 - 1807 |
a | 5.6867 ± 0.0003 Å |
b | 12.2465 ± 0.0008 Å |
c | 12.0831 ± 0.0006 Å |
α | 90° |
β | 113.15 ± 0.004° |
γ | 90° |
Cell volume | 773.74 ± 0.08 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0586 |
Residual factor for significantly intense reflections | 0.0415 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1102 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
212035 (current) | 2018-11-17 | cif/ hkl/ Adding structures of 2242743, 2242744, 2242745 via cif-deposit CGI script. |
2242745.cif 2242745.hkl |
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Users of the data should acknowledge the original authors of the
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