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Information card for entry 7054647
Preview
| Coordinates | 7054647.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | TW-2B-21 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)6-COOH |
|---|---|
| Formula | C26 H30 N6 O4 |
| Calculated formula | C26 H30 N6 O4 |
| SMILES | c1(ccncc1)Cn1c(c2n(ccn2)Cc2ccncc2)ncc1.C(=O)(O)CCCCCCC(=O)O |
| Title of publication | Molecular electrostatic potential dependent selectivity of hydrogen bonding |
| Authors of publication | Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 822 |
| a | 5.6196 ± 0.0011 Å |
| b | 6.7825 ± 0.0013 Å |
| c | 16.078 ± 0.003 Å |
| α | 87.236 ± 0.004° |
| β | 82.669 ± 0.004° |
| γ | 75.451 ± 0.004° |
| Cell volume | 588.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180100 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46. |
7054647.cif |
| 130858 | 2015-02-04 | cif/ Adding structures of 7054645, 7054646, 7054647, 7054648, 7054649, 7054650, 7054651, 7054652, 7054653, 7054654, 7054655, 7054656, 7054657 via cif-deposit CGI script. |
7054647.cif |
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Users of the data should acknowledge the original authors of the
structural data.