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Information card for entry 4108995
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| Coordinates | 4108995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetraindenocorannulene |
|---|---|
| Chemical name | tetraindeno[1,2,3-bc; 1',2',3'-ef; 1'',2'',3''-hi; 1''',2''',3'''-kl]corannulene |
| Formula | C44 H18 |
| Calculated formula | C44 H18 |
| SMILES | c12c3c4c5c6c7c3c(cc1cc1c3c2c4c2c(c3c3c1cccc3)c1ccccc1c2c5c1c6cccc1)c1ccccc71 |
| Title of publication | Pentaindenocorannulene and Tetraindenocorannulene: New Aromatic Hydrocarbon π Systems with Curvatures Surpassing That of C60 |
| Authors of publication | Edward A. Jackson; Brian D. Steinberg; Mihail Bancu; Atsushi Wakamiya; Lawrence T. Scott |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 484 - 485 |
| a | 8.555 ± 0.003 Å |
| b | 26.233 ± 0.008 Å |
| c | 11.072 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2484.8 ± 1.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178835 (current) | 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 4/10/89. |
4108995.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108995.cif |
| 57742 | 2012-05-18 | cif/ Adding structures of 4108995 via cif-deposit CGI script. |
4108995.cif |
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Users of the data should acknowledge the original authors of the
structural data.