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Information card for entry 1517740
Preview
| Coordinates | 1517740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Z5 |
|---|---|
| Formula | C31.5 H41 Cl N2 O2 Zn |
| Calculated formula | C31.5 H41 Cl N2 O2 Zn |
| SMILES | [Zn]12([O]=C(C=C(O1)C(C)(C)C)C(C)(C)C)[n]1c(C)ccc1=C(c1c(cc(cc1C)C)C)c1ccc(n21)C.ClCCl |
| Title of publication | Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins. |
| Authors of publication | Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E. |
| Journal of publication | The journal of physical chemistry. C, Nanomaterials and interfaces |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 38 |
| Pages of publication | 21834 - 21845 |
| a | 13.958 ± 0.003 Å |
| b | 15.459 ± 0.003 Å |
| c | 16.517 ± 0.003 Å |
| α | 66.687 ± 0.002° |
| β | 74.418 ± 0.002° |
| γ | 78.087 ± 0.003° |
| Cell volume | 3132.5 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0933 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1458 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1517740.cif |
| 176729 | 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. |
1517740.cif |
| 124840 | 2014-10-06 | cif/ Updating files of 1517738, 1517739, 1517740, 1517741 Original log message: Adding full bibliography for 1517738--1517741.cif. |
1517740.cif |
| 123802 | 2014-09-12 | cif/ Adding structures of 1517738, 1517739, 1517740, 1517741 via cif-deposit CGI script. |
1517740.cif |
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