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Information card for entry 8102294
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| Coordinates | 8102294.cif |
|---|---|
| External links | ChemSpider |
| Formula | C27 H45 N3 |
|---|---|
| Calculated formula | C27 H45 N3 |
| SMILES | c1(c(c(c(c(c1C)CN1CCCCC1)C)CN1CCCCC1)C)CN1CCCCC1 |
| Title of publication | Crystal structure of 1,3,5-tris(piperidino-1-ylmethyl)-2,4,6-trimethyl-benzene, C27H45N3 |
| Authors of publication | Chen Xu; Hong-Ji Ma; Zhi-Qiang Wang; Bao-Ming Ji |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 3 |
| Pages of publication | 262 |
| a | 11.4477 ± 0.0015 Å |
| b | 24.793 ± 0.003 Å |
| c | 9.7666 ± 0.0013 Å |
| α | 90° |
| β | 113.087 ± 0.002° |
| γ | 90° |
| Cell volume | 2550 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1232 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1811 |
| Weighted residual factors for all reflections included in the refinement | 0.2221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102294.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102294.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102294.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102294.cif |
| 13033 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102294 via cif-deposit CGI script. |
8102294.cif |
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Users of the data should acknowledge the original authors of the
structural data.