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Information card for entry 2232070
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| Coordinates | 2232070.cif |
|---|---|
| Structure factors | 2232070.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene |
|---|---|
| Formula | C18 H30 O2 |
| Calculated formula | C18 H30 O2 |
| SMILES | CCC(c1cc(OC)c(cc1OC)C(CC)(C)C)(C)C |
| Title of publication | 1,4-Bis(1,1-dimethylpropyl)-2,5-dimethoxybenzene |
| Authors of publication | Amimoto, Kiichi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2708 |
| a | 6.456 ± 0.005 Å |
| b | 6.551 ± 0.005 Å |
| c | 10.8 ± 0.005 Å |
| α | 93.12 ± 0.005° |
| β | 105.95 ± 0.005° |
| γ | 108.46 ± 0.005° |
| Cell volume | 411.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (current) | 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 2/23/20. |
2232070.cif 2232070.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. |
2232070.cif 2232070.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232070.cif 2232070.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. | 2232070.cif 2232070.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232070.cif 2232070.hkl |
| 29363 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232070 via cif-deposit CGI script. |
2232070.cif |
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Users of the data should acknowledge the original authors of the
structural data.