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Information card for entry 4121936
Preview
| Coordinates | 4121936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H51 B Cu N4 O2 |
|---|---|
| Calculated formula | C62 H51 B Cu N4 O2 |
| SMILES | [Cu]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(B1OC(C(O1)(C)C)(C)C)c5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Axially Chiral β,β'-Bisporphyrins: Synthesis and Configurational Stability Tuned by the Central Metals |
| Authors of publication | Bringmann, Gerhard; Götz, Daniel C. G.; Gulder, Tobias A. M.; Gehrke, Tim H.; Bruhn, Torsten; Kupfer, Thomas; Radacki, Krzysztof; Braunschweig, Holger; Heckmann, Alexander; Lambert, Christoph |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 52 |
| Pages of publication | 17812 - 17825 |
| a | 18.2094 ± 0.0009 Å |
| b | 10.8327 ± 0.0005 Å |
| c | 24.9242 ± 0.0012 Å |
| α | 90° |
| β | 97.916 ± 0.002° |
| γ | 90° |
| Cell volume | 4869.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0905 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4108922 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218555 (current) | 2019-09-19 | cif/4/ Marked entries 4121936-4121937 as duplicates of entries 4108922-4108923. |
4121936.cif |
| 218554 | 2019-09-19 | cif/4/ Updated bibliographic information in entries 4108922-4108923, 4121936-4121937. |
4121936.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4121936.cif |
| 115445 | 2014-06-03 | cif/ Adding structures of 4121936 via cif-deposit CGI script. |
4121936.cif |
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