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Information card for entry 2230770
Preview
| Coordinates | 2230770.cif |
|---|---|
| Structure factors | 2230770.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,5-Bis[(3-hydroxypropyl)amino]-1,4-benzoquinone monohydrate |
|---|---|
| Formula | C12 H20 N2 O5 |
| Calculated formula | C12 H20 N2 O5 |
| SMILES | N(C1=CC(=O)C(=CC1=O)NCCCO)CCCO.O |
| Title of publication | 2,5-Bis[(3-hydroxypropyl)amino]-1,4-benzoquinone monohydrate |
| Authors of publication | Wang, Jian; Liu, Weiwei; Guan, Tongwei; Yin, Fujun; Sun, Yuxi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1632 |
| a | 4.9272 ± 0.0008 Å |
| b | 11.673 ± 0.002 Å |
| c | 11.933 ± 0.002 Å |
| α | 82.104 ± 0.002° |
| β | 87.994 ± 0.002° |
| γ | 80.849 ± 0.002° |
| Cell volume | 671.11 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230770.cif 2230770.hkl |
| 201979 | 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. |
2230770.cif 2230770.hkl |
| 181229 | 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 2/23/07. |
2230770.cif 2230770.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230770.cif 2230770.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230770.cif 2230770.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. | 2230770.cif 2230770.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230770.cif 2230770.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230770.cif 2230770.hkl |
| 23088 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230770 via cif-deposit CGI script. |
2230770.cif |
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Users of the data should acknowledge the original authors of the
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