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Information card for entry 1505891
Preview
| Coordinates | 1505891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H36 Cl2 F40 N10 |
|---|---|
| Calculated formula | C102 H36 Cl2 F40 N10 |
| SMILES | C12=C(c3ccc(C(=c4ccc(C(=c5ccc(=C(C6=NC(=C(c7ccc(C(=c8ccc(C(=c9ccc(=C(C([C@H]%10[C@@H]1CN(C)C%10)=N2)c1c(c(c(c(c1F)F)F)F)F)[nH]9)c1c(c(c(c(c1F)F)F)F)F)n8)c1c(c(c(c(c1F)F)F)F)F)[nH]7)c1c(c(c(c(c1F)F)F)F)F)[C@H]1CN(C)C[C@@H]61)c1c(c(c(c(c1F)F)F)F)F)[nH]5)c1c(c(c(c(c1F)F)F)F)F)n4)c1c(c(c(c(c1F)F)F)F)F)[nH]3)c1c(c(c(c(c1F)F)F)F)F.ClCCl.CCCCCCC |
| Title of publication | Synthesis of pyrrolidine-fused [34]- and [36]octaphyrins via 1,3-dipolar cycloaddition. |
| Authors of publication | Hata, Hiroshi; Kamimura, Yiho; Shinokubo, Hiroshi; Osuka, Atsuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 1169 - 1172 |
| a | 15.4671 ± 0.0013 Å |
| b | 22.6543 ± 0.0018 Å |
| c | 27.05 ± 0.002 Å |
| α | 90° |
| β | 102.299 ± 0.002° |
| γ | 90° |
| Cell volume | 9260.7 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1477 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.2478 |
| Weighted residual factors for all reflections included in the refinement | 0.2883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1505891.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1505891.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505891.cif |
| 47827 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505891 via cif-deposit CGI script. |
1505891.cif |
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Users of the data should acknowledge the original authors of the
structural data.