Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104759
Preview
| Coordinates | 4104759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | monoindeno[1,2,3-bc]corannulene |
|---|---|
| Formula | C26 H12 |
| Calculated formula | C26 H12 |
| SMILES | c1cc2ccc3cc4c5ccccc5c5cc6ccc1c1c2c3c(c61)c45 |
| Title of publication | Aromatic π-Systems More Curved Than C60. The Complete Family of All Indenocorannulenes Synthesized by Iterative Microwave-Assisted Intramolecular Arylations |
| Authors of publication | Brian D. Steinberg; Edward A. Jackson; Alexander S. Filatov; Atsushi Wakamiya; Marina A. Petrukhina; Lawrence T. Scott |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10537 - 10545 |
| a | 3.8711 ± 0.0005 Å |
| b | 31.278 ± 0.004 Å |
| c | 12.2437 ± 0.0016 Å |
| α | 90° |
| β | 93.423 ± 0.002° |
| γ | 90° |
| Cell volume | 1479.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1492 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| 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. |
4104759.cif |
| 178793 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104759.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104759.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104759.cif |
| 29789 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104759 via cif-deposit CGI script. |
4104759.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.