Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4000706
Preview
| Coordinates | 4000706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C33 H30 N4 |
|---|---|
| Calculated formula | C33 H30 N4 |
| SMILES | N(c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)cc1)(c1ccccc1)c1ccccc1.C(#N)C |
| Title of publication | Near-Infrared Solid-State Emitters Based on Isophorone: Synthesis, Crystal Structure and Spectroscopic Properties.† |
| Authors of publication | Massin, Julien; Dayoub, Wissam; Mulatier, Jean-Christophe; Aronica, Christophe; Bretonnière, Yann; Andraud, Chantal |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 862 |
| a | 9.173 ± 0.005 Å |
| b | 18.158 ± 0.005 Å |
| c | 16.718 ± 0.005 Å |
| α | 90° |
| β | 97.576 ± 0.005° |
| γ | 90° |
| Cell volume | 2760.3 ± 1.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1609 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0386 |
| Diffraction radiation wavelength | 0.71069 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. |
4000706.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. |
4000706.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000706.cif |
| 34903 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4000706 via cif-deposit CGI script. |
4000706.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.