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Information card for entry 7150594
Preview
| Coordinates | 7150594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C39 H42 Cl4 N4 O2 |
|---|---|
| Calculated formula | C39 H42 Cl4 N4 O2 |
| SMILES | O(c1cc(c(c2c3nc4n(c3cc(c2)C)CCCn2c3c(nc42)c(cc(c3)C)c2c(cc(OC)cc2C)C)c(c1)C)C)C.ClCCl.ClCCl |
| Title of publication | Synthesis, X-ray crystal structures, and computational studies of 1,1′-bridged 4,4′-diaryl-2,2′-bibenzimidazoles: building blocks for supramolecular structures |
| Authors of publication | Frantz, Derik K.; Sullivan, Ashley A.; Yasui, Yoshizumi; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 11 |
| Pages of publication | 2347 - 2352 |
| a | 20.2497 ± 0.0002 Å |
| b | 14.7082 ± 0.0002 Å |
| c | 24.943 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7428.94 ± 0.17 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7150594.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150594.cif |
| 180291 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/05. |
7150594.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150594.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150594.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150594.cif |
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