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Information card for entry 7052133
Preview
| Coordinates | 7052133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H34 Cl6 I4 N2 O2 |
|---|---|
| Calculated formula | C46 H34 Cl6 I4 N2 O2 |
| SMILES | C1(c2ccc(cc2)N(Cc2ccc(I)cc2)Cc2ccc(I)cc2)=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](Cc1ccc(I)cc1)Cc1ccc(I)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Singlet oxygen generation using iodinated squaraine and squaraine-rotaxane dyes. |
| Authors of publication | Arunkumar, Easwaran; Sudeep, Pallikkara K.; Kamat, Prashant V.; Noll, Bruce C.; Smith, Bradley D. |
| Journal of publication | New journal of chemistry = Nouveau journal de chimie |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 677 - 683 |
| a | 14.2033 ± 0.0003 Å |
| b | 16.447 ± 0.0004 Å |
| c | 20.4164 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4769.31 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0213 |
| Weighted residual factors for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.0512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180075 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21. |
7052133.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052133.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052133.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052133.cif |
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