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Information card for entry 1506112
Preview
| Coordinates | 1506112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H28 Br2 N4 O4 |
|---|---|
| Calculated formula | C26 H28 Br2 N4 O4 |
| SMILES | Brc1c2nc(n(c2cc(c1)C)C(=O)OC(C)(C)C)c1n(c2c(n1)c(Br)cc(c2)C)C(=O)OC(C)(C)C |
| Title of publication | Synthesis of 4,4'-bisaryl-2,2'-bisbenzimidazoles as building blocks for supramolecular structures. |
| Authors of publication | Yasui, Yoshizumi; Frantz, Derik K.; Siegel, Jay S. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 22 |
| Pages of publication | 4989 - 4992 |
| a | 11.0066 ± 0.0001 Å |
| b | 14.624 ± 0.0002 Å |
| c | 17.8129 ± 0.0002 Å |
| α | 100.328 ± 0.0007° |
| β | 103.636 ± 0.0009° |
| γ | 97.9031 ± 0.0009° |
| Cell volume | 2692.32 ± 0.06 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506112.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506112.cif |
| 176729 | 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 1. |
1506112.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506112.cif |
| 48003 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506112 via cif-deposit CGI script. |
1506112.cif |
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Users of the data should acknowledge the original authors of the
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