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Information card for entry 1515472
Preview
| Coordinates | 1515472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C264 H288 N16 S4 Zn4 |
|---|---|
| Calculated formula | C264 H288 N16 S4 Zn4 |
| SMILES | [Zn]123n4c5=C(c6[n]1c(=C(c1n2c(C(=c2[n]3c3C=c4c(c5)c4sc(c5c7=Cc8[n]9[Zn]%10%11n%12c(C(=c%13[n]%10c(C(=c(n7%11)c5)c5cc(cc(c5)C(C)(C)C)C(C)(C)C)cc%13)c5cc(cc(c5)C(C)(C)C)C(C)(C)C)ccc%12C(=c9cc8c5sc(c7c8[n]9[Zn]%10%11n%12c(=C(c%13[n]%10c(=C(c%10n%11c(C(=c9c7)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc%10)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc%13)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc(c%12=C8)c7sc(c8c9=Cc%10[n]%11[Zn]%12%13n%14c(C(=c%15[n]%12c(C(=c(n9%13)c8)c8cc(cc(c8)C(C)(C)C)C(C)(C)C)cc%15)c8cc(cc(c8)C(C)(C)C)C(C)(C)C)ccc%14C(=c%11cc%10c8sc(c3c2)cc8)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc7)cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C |
| Title of publication | A β-to-β 2,5-thienylene-bridged cyclic porphyrin tetramer: its rational synthesis and 1 : 2 binding mode with C60 |
| Authors of publication | Song, Jianxin; Aratani, Naoki; Shinokubo, Hiroshi; Osuka, Atsuhiro |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 748 |
| a | 41.392 ± 0.014 Å |
| b | 41.392 ± 0.014 Å |
| c | 22.518 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 38580 ± 2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 122 |
| Hermann-Mauguin space group symbol | I -4 2 d |
| Hall space group symbol | I -4 2bw |
| Residual factor for all reflections | 0.2196 |
| Residual factor for significantly intense reflections | 0.086 |
| Weighted residual factors for significantly intense reflections | 0.211 |
| Weighted residual factors for all reflections included in the refinement | 0.2413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.715 |
| Diffraction radiation wavelength | 0.71069 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. |
1515472.cif |
| 111822 | 2014-04-28 | cif/ Adding structures of 1515471, 1515472 via cif-deposit CGI script. |
1515472.cif |
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Users of the data should acknowledge the original authors of the
structural data.