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Information card for entry 1505576
Preview
| Coordinates | 1505576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H104 Cl2 N2 Na2 O26 |
|---|---|
| Calculated formula | C80 H104 Cl2 N2 Na2 O26 |
| SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Na]123456OC7=C(c8ccc(N(CCC)CCC)cc8)C(C7=C7C=CC(=[N+](CCC)CCC)C=C7)=[O][Na]789%10%11[O]%12c%13cc%14C%15(C)c%16cc%17[O]1CC[O]2CC[O]3c1c2[O]4CC[O]5CC[O]6c%17cc%16C(c%14cc%13[O]9CC[O]%10CC[O]%11c3cc4C5(c(c2)c(C(c4cc3[O]7CC[O]8CC%12)(CC5)C)c1)C)(CC%15)C.O.O.O.O |
| Title of publication | Protecting a squaraine near-IR dye through its incorporation in a slippage-derived [2]rotaxane. |
| Authors of publication | Hsueh, Sheng-Yao; Lai, Chien-Chen; Liu, Yi-Hung; Wang, Yu; Peng, Shie-Ming; Chiu, Sheng-Hsien |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 22 |
| Pages of publication | 4523 - 4526 |
| a | 34.7389 ± 0.0005 Å |
| b | 34.7389 ± 0.0005 Å |
| c | 14.3489 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 17316.1 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.1578 |
| Residual factor for significantly intense reflections | 0.0838 |
| Weighted residual factors for significantly intense reflections | 0.2386 |
| Weighted residual factors for all reflections included in the refinement | 0.2796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.291 |
| 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. |
1505576.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505576.cif |
| 45745 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505576 via cif-deposit CGI script. |
1505576.cif |
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