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Information card for entry 7054649
Preview
| Coordinates | 7054649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | TW-2B-23 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)10-COOH |
|---|---|
| Formula | C30 H38 N6 O4 |
| Calculated formula | C30 H38 N6 O4 |
| SMILES | c1(n(ccn1)Cc1ccncc1)c1n(ccn1)Cc1ccncc1.C(=O)(O)CCCCCCCCCCC(=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 | 5.6047 ± 0.0008 Å |
| b | 6.8589 ± 0.001 Å |
| c | 18.879 ± 0.003 Å |
| α | 97.644 ± 0.005° |
| β | 91.164 ± 0.005° |
| γ | 104.659 ± 0.005° |
| Cell volume | 694.78 ± 0.18 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1665 |
| Weighted residual factors for all reflections included in the refinement | 0.1716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.472 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7054649.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. |
7054649.cif |
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Users of the data should acknowledge the original authors of the
structural data.