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Information card for entry 2240014
Preview
| Coordinates | 2240014.cif |
|---|---|
| Structure factors | 2240014.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,5-Bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate |
|---|---|
| Formula | C21 H27 N3 O7 |
| Calculated formula | C21 H27 N3 O7 |
| SMILES | n1[nH]nc(c1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.OC |
| Title of publication | Crystal structure of 4,5-bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate |
| Authors of publication | Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1128 - o1129 |
| a | 10.1458 ± 0.0001 Å |
| b | 10.609 ± 0.0001 Å |
| c | 11.0435 ± 0.0002 Å |
| α | 89.5708 ± 0.0006° |
| β | 72.5903 ± 0.0006° |
| γ | 70.7146 ± 0.0007° |
| Cell volume | 1065.07 ± 0.03 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0571 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240014.cif 2240014.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240014.cif 2240014.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240014.cif 2240014.hkl |
| 124360 | 2014-09-28 | cif/ hkl/ Adding structures of 2240014 via cif-deposit CGI script. |
2240014.cif 2240014.hkl |
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Users of the data should acknowledge the original authors of the
structural data.