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Information card for entry 2232852
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| Coordinates | 2232852.cif |
|---|---|
| Structure factors | 2232852.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Morpholinium hydrogen chloranilate methanol monosolvate |
|---|---|
| Chemical name | Morpholin-1-ium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate methanol monosolvate |
| Formula | C11 H15 Cl2 N O6 |
| Calculated formula | C11 H15 Cl2 N O6 |
| SMILES | ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O1CC[NH2+]CC1.OC |
| Title of publication | Morpholinium hydrogen chloranilate methanol monosolvate |
| Authors of publication | Gotoh, Kazuma; Tahara, Yuki; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3335 |
| a | 9.11845 ± 0.00017 Å |
| b | 9.39881 ± 0.00017 Å |
| c | 9.96935 ± 0.00018 Å |
| α | 107.809 ± 0.0007° |
| β | 107.551 ± 0.0007° |
| γ | 110.24 ± 0.0007° |
| Cell volume | 679.25 ± 0.02 Å3 |
| Cell temperature | 170 ± 1 K |
| Ambient diffraction temperature | 170 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232852.cif 2232852.hkl |
| 181250 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232852.cif 2232852.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232852.cif 2232852.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232852.cif 2232852.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232852.cif 2232852.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232852.cif 2232852.hkl |
| 31733 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232852 via cif-deposit CGI script. |
2232852.cif |
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Users of the data should acknowledge the original authors of the
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