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Information card for entry 4102697
Preview
| Coordinates | 4102697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C119 H84 Cl2 Fe2 N6 O4 |
|---|---|
| Calculated formula | C119 H84 Cl2 Fe2 N6 O4 |
| SMILES | [Fe]12345678([c]9(C(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9(C(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl.[nH+]1c2c(c(c1=C(c1[nH]c(C(=c3[nH+]c(C(=c4[nH]c(=C2c2ccccc2)c(c4c2ccccc2)c2ccccc2)c2ccccc2)c(c3c2ccccc2)c2ccccc2)c2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.N#CC.N#CC |
| Title of publication | Structure and Photoinduced Electron Transfer Dynamics of a Series of Hydrogen-Bonded Supramolecular Complexes Composed of Electron Donors and a Saddle-Distorted Diprotonated Porphyrin |
| Authors of publication | Tatsuhiko Honda; Tatsuaki Nakanishi; Kei Ohkubo; Takahiko Kojima; Shunichi Fukuzumi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10155 - 10163 |
| a | 15.3688 ± 0.0005 Å |
| b | 23.8539 ± 0.001 Å |
| c | 24.8502 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9110.2 ± 0.6 Å3 |
| Cell temperature | 123.1 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4102697.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102697.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102697.cif |
| 25599 | 2011-09-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4102697 via cif-deposit CGI script. |
4102697.cif |
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