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Information card for entry 4001222
Preview
| Coordinates | 4001222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C38 H48 N2 O2 |
|---|---|
| Calculated formula | C38 H48 N2 O2 |
| SMILES | O=C1C(=c2c([n+](c3c2cccc3)CCCCCCCC)C)C([O-])=C1c1c2ccccc2n(c1C)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 | 8.6408 ± 0.0008 Å |
| b | 12.9692 ± 0.0013 Å |
| c | 14.3498 ± 0.0014 Å |
| α | 79.901 ± 0.002° |
| β | 79.483 ± 0.002° |
| γ | 83.439 ± 0.002° |
| Cell volume | 1551 ± 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| 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. |
4001222.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. |
4001222.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001222.cif |
| 41923 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4001222 via cif-deposit CGI script. |
4001222.cif |
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Users of the data should acknowledge the original authors of the
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