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Information card for entry 4001223
Preview
| Coordinates | 4001223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H44 N2 O2 |
|---|---|
| Calculated formula | C36 H44 N2 O2 |
| SMILES | CCCCCCCC[n+]1cc(c2c1cccc2)=C1C([O-])=C(C1=O)c1cn(c2c1cccc2)CCCCCCCC |
| Title of publication | Indolic Squaraines as Two-Photon Absorbing Dyes in the Visible Region: X-ray Structure, Electrochemical, and Nonlinear Optical Characterization |
| Authors of publication | Beverina, Luca; Crippa, Maurizio; Salice, Patrizio; Ruffo, Riccardo; Ferrante, Camilla; Fortunati, Ilaria; Signorini, Raffaella; Mari, Claudio Maria; Bozio, Renato; Facchetti, Antonio; Pagani, Giorgio A. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2008 |
| Journal volume | 20 |
| Journal issue | 10 |
| Pages of publication | 3242 |
| a | 7.9237 ± 0.0019 Å |
| b | 8.468 ± 0.002 Å |
| c | 12.089 ± 0.003 Å |
| α | 95.784 ± 0.006° |
| β | 97.426 ± 0.006° |
| γ | 111.029 ± 0.006° |
| Cell volume | 741.2 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1162 |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.2052 |
| Weighted residual factors for all reflections included in the refinement | 0.2167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4001223.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001223.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001223.cif |
| 41924 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001223 via cif-deposit CGI script. |
4001223.cif |
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