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Information card for entry 2104904
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| Coordinates | 2104904.cif |
|---|---|
| Structure factors | 2104904.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Quercetin monohydrate |
|---|---|
| Chemical name | 2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate |
| Formula | C15 H12 O8 |
| Calculated formula | C15 H12 O8 |
| SMILES | Oc1cc(c2oc3c(c(=O)c2O)c(O)cc(O)c3)ccc1O.O |
| Title of publication | Structural analysis and multipole modelling of quercetin monohydrate ‒ a quantitative and comparative study |
| Authors of publication | Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | 63 - 78 |
| a | 8.737 ± 0.001 Å |
| b | 4.852 ± 0.001 Å |
| c | 30.16 ± 0.001 Å |
| α | 90° |
| β | 95.52 ± 0.01° |
| γ | 90° |
| Cell volume | 1272.6 ± 0.3 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 3 |
| 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 | 0.0219 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0272 |
| Weighted residual factors for all reflections included in the refinement | 0.0274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104904.cif 2104904.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104904.cif 2104904.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104904.cif 2104904.hkl |
| 102496 | 2014-02-20 | cif/2/10/49/ Fixing diacritics in author names. Adding DOI. |
2104904.cif 2104904.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. | 2104904.cif 2104904.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104904.cif 2104904.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2104904.cif 2104904.hkl |
| 12086 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104902, 2104903, 2104904 via cif-deposit CGI script. |
2104904.cif |
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Users of the data should acknowledge the original authors of the
structural data.