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Information card for entry 4104758
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| Coordinates | 4104758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | triindeno[1,2,3-bc:1',2',3'-ef:1'',2'',3''-kl]corannulene |
|---|---|
| Formula | C38 H16 |
| Calculated formula | C38 H16 |
| SMILES | c12c3c4cc5c1c1c6c2c(cc3c2c4cccc2)cc2c6c(c3c1c(c5)c1c3cccc1)c1c2cccc1 |
| 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 | 17.238 ± 0.002 Å |
| b | 14.184 ± 0.002 Å |
| c | 4.1973 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1026.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 31 |
| Hermann-Mauguin space group symbol | P m n 21 |
| Hall space group symbol | P 2ac -2 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178793 (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 4/10/47. |
4104758.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104758.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104758.cif |
| 29788 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104758 via cif-deposit CGI script. |
4104758.cif |
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