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Information card for entry 4026697
Preview
| Coordinates | 4026697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H36 Br4 Cl4 N4 |
|---|---|
| Calculated formula | C44 H36 Br4 Cl4 N4 |
| SMILES | Brc1ccc([C@H]2N=Cc3c(N[C@@H]([C@H](N=Cc4c(N[C@@H]2c2ccc(Br)cc2)cccc4)c2ccc(Br)cc2)c2ccc(Br)cc2)cccc3)cc1.C(Cl)Cl.C(Cl)Cl.Brc1ccc([C@@H]2N=Cc3c(N[C@H]([C@@H](N=Cc4c(N[C@H]2c2ccc(Br)cc2)cccc4)c2ccc(Br)cc2)c2ccc(Br)cc2)cccc3)cc1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Ring Closure Reactions of 2,6-Diazaheptatrienyl Metal Compounds: Synthesis of 3-Aminoindole Derivatives and 14-Membered Macrocyclic Dimers |
| Authors of publication | Benedikt Neue; Ralph Reiermann; Klaus Gerdes; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 8794 - 8806 |
| a | 16.203 ± 0.0003 Å |
| b | 14.5941 ± 0.0004 Å |
| c | 18.67 ± 0.0007 Å |
| α | 90° |
| β | 96.606 ± 0.002° |
| γ | 90° |
| Cell volume | 4385.5 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026697.cif |
| 178445 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66. |
4026697.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026697.cif |
| 40772 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026697 via cif-deposit CGI script. |
4026697.cif |
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