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Information card for entry 4108187
Preview
| Coordinates | 4108187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C61 H68 Cl5 N3 O12 S3 |
|---|---|
| Calculated formula | C61 H68 Cl5 N3 O12 S3 |
| SMILES | o1c2c3oc4c(c3ccc2c(c1C=c1[nH+]c(c(c1C)CC)C=c1[nH]c(c(c1CC)CC)=Cc1[nH+]c(c(c1CC)C)=C4)C)C.ClCCl.O.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)(O)c1ccc(cc1)C.ClC(Cl)Cl |
| Title of publication | Dioxabenzosapphyrin: A New Benzodifuran-Derived Sapphyrin Analogue |
| Authors of publication | Dong-Gyu Cho; Patrick Plitt; Sung Kuk Kim; Vincent Lynch; Seong-Jin Hong; Chang-Hee Lee; Jonathan L. Sessler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 10502 - 10503 |
| a | 12.1159 ± 0.0002 Å |
| b | 16.7643 ± 0.0003 Å |
| c | 17.162 ± 0.0004 Å |
| α | 89.461 ± 0.001° |
| β | 72.917 ± 0.001° |
| γ | 71.945 ± 0.001° |
| Cell volume | 3155.18 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1761 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4108187.cif |
| 178827 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81. |
4108187.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108187.cif |
| 56523 | 2012-05-11 | cif/ Adding structures of 4108187 via cif-deposit CGI script. |
4108187.cif |
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Users of the data should acknowledge the original authors of the
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