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Information card for entry 1504515
Preview
| Coordinates | 1504515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C168 H191 N22 Zn2 |
|---|---|
| Calculated formula | C168 H191 N22 Zn2 |
| SMILES | CC(C)(C)c1cc(C2=c3ccc4=C5c6ccc7=C(c8ccc9C(=c%10ccc2[n]%10[Zn](n34)(n89)([n]67)[n]2c(C3=c4ccc6C(=c7ccc8=C(c9ccc%10=C(c%11ccc3n%11[Zn]([n]3c5c[nH]n3)([n]46)(n78)[n]9%10)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)c[nH]n2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc(c1)C(C)(C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.c1ccccc1.C(#N)C.C(#N)C.C(#N)C.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with control of NH-tautomerism in 1,2,3-triazole. |
| Authors of publication | Maeda, Chihiro; Yamaguchi, Shigeru; Ikeda, Chusaku; Shinokubo, Hiroshi; Osuka, Atsuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 549 - 552 |
| a | 13.1202 ± 0.0013 Å |
| b | 16.6253 ± 0.0016 Å |
| c | 17.5706 ± 0.0017 Å |
| α | 78.601 ± 0.002° |
| β | 81.694 ± 0.002° |
| γ | 89.735 ± 0.002° |
| Cell volume | 3716.5 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1504515.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504515.cif |
| 42131 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504515 via cif-deposit CGI script. |
1504515.cif |
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Users of the data should acknowledge the original authors of the
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