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Information card for entry 2235158
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| Coordinates | 2235158.cif |
|---|---|
| Structure factors | 2235158.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris[2-(2<i>H</i>-indazol-2-yl)ethyl]amine |
|---|---|
| Formula | C27 H27 N7 |
| Calculated formula | C27 H27 N7 |
| SMILES | c1ccc2c(c1)nn(c2)CCN(CCn1cc2c(n1)cccc2)CCn1cc2c(n1)cccc2 |
| Title of publication | Tris[2-(2<i>H</i>-indazol-2-yl)ethyl]amine |
| Authors of publication | Ovalle, Saúl; Elizondo Martínez, Perla; Pérez Rodríguez, Nancy; Bernès, Sylvain; Flores-Alamo, Marcos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1879 - o1880 |
| a | 13.7314 ± 0.0015 Å |
| b | 13.7314 ± 0.0015 Å |
| c | 22.235 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3630.8 ± 0.7 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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. |
2235158.cif 2235158.hkl |
| 181273 | 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 2/23/51. |
2235158.cif 2235158.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. |
2235158.cif 2235158.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235158.cif 2235158.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. | 2235158.cif 2235158.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235158.cif 2235158.hkl |
| 61835 | 2012-07-05 | cif/ Adding structures of 2235158 via cif-deposit CGI script. |
2235158.cif |
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Users of the data should acknowledge the original authors of the
structural data.