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Information card for entry 1505892
Preview
| Coordinates | 1505892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H32 Cl4 F40 N10 |
|---|---|
| Calculated formula | C96 H32 Cl4 F40 N10 |
| SMILES | C12=NC(=C(c3ccc(=C(c4ccc(C(=c5ccc(C(=C6[C@@H]7CN(C)C[C@@H]7C(C(=c7ccc(C(=c8ccc(=C(c9ccc(=C2c2c(c(c(c(c2F)F)F)F)F)n9)c2c(c(c(c(c2F)F)F)F)F)[nH]8)c2c(c(c(c(c2F)F)F)F)F)n7)c2c(c(c(c(c2F)F)F)F)F)=N6)c2c(c(c(c(c2F)F)F)F)F)n5)c2c(c(c(c(c2F)F)F)F)F)[nH]4)c2c(c(c(c(c2F)F)F)F)F)n3)c2c(c(c(c(c2F)F)F)F)F)[C@@H]2[C@H]1CN(C)C2.C(Cl)Cl.C(Cl)Cl |
| 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 | 15.209 ± 0.003 Å |
| b | 22.606 ± 0.004 Å |
| c | 27.009 ± 0.005 Å |
| α | 90° |
| β | 101.382 ± 0.003° |
| γ | 90° |
| Cell volume | 9103 ± 3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.1135 |
| Residual factor for significantly intense reflections | 0.0826 |
| Weighted residual factors for significantly intense reflections | 0.2235 |
| Weighted residual factors for all reflections included in the refinement | 0.2543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
1505892.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1505892.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505892.cif |
| 47828 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505892 via cif-deposit CGI script. |
1505892.cif |
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Users of the data should acknowledge the original authors of the
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