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Information card for entry 4106209
Preview
| Coordinates | 4106209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H40 N4 O2 |
|---|---|
| Calculated formula | C57 H40 N4 O2 |
| SMILES | O1[C@H](OC(c2ccccc2)c2ccccc2)C2=C(c3ccccc3)c3[nH]c(C(c4ccccc4)=c4nc(C(=c5[nH]c(=C6c7c([C@@H]1C6=N2)cccc7)cc5)c1ccccc1)cc4)cc3.O1[C@@H](OC(c2ccccc2)c2ccccc2)C2=C(c3ccccc3)c3[nH]c(C(c4ccccc4)=c4nc(C(=c5[nH]c(=C6c7c([C@H]1C6=N2)cccc7)cc5)c1ccccc1)cc4)cc3 |
| Title of publication | Helimeric Porphyrinoids: Stereostructure and Chiral Resolution of meso-Tetraarylmorpholinochlorins |
| Authors of publication | Christian Brückner; Daniel C. G. Götz; Simon P. Fox; Claudia Ryppa; Jason R. McCarthy; Torsten Bruhn; Joshua Akhigbe; Subhadeep Banerjee; Pedro Daddario; Heather W. Daniell; Matthias Zeller; Ross W. Boyle; Gerhard Bringmann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8740 - 8752 |
| a | 9.6674 ± 0.001 Å |
| b | 11.3608 ± 0.0011 Å |
| c | 19.2435 ± 0.0019 Å |
| α | 77.098 ± 0.002° |
| β | 81.46 ± 0.002° |
| γ | 81.878 ± 0.002° |
| Cell volume | 2024.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1357 |
| Residual factor for significantly intense reflections | 0.1033 |
| Weighted residual factors for significantly intense reflections | 0.2236 |
| Weighted residual factors for all reflections included in the refinement | 0.2395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.234 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178808 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62. |
4106209.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106209.cif |
| 53007 | 2012-04-17 | cif/ Adding structures of 4106209 via cif-deposit CGI script. |
4106209.cif |
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Users of the data should acknowledge the original authors of the
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