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Information card for entry 4026854
Preview
| Coordinates | 4026854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H24 O12 |
|---|---|
| Calculated formula | C36 H24 O12 |
| SMILES | C1#Cc2c(C#Cc3c(C#Cc4c1cc(c(c4)C(=O)OC)C(=O)OC)cc(c(c3)C(=O)OC)C(=O)OC)cc(c(c2)C(=O)OC)C(=O)OC |
| Title of publication | Synthesis of Hexadehydrotribenzo[a,e,i][12]annulenes by Acetylene Insertion into an Open-Chain Precursor |
| Authors of publication | Miroslav Dudič; Ivana Císařová; Josef Michl |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 68 - 74 |
| a | 26.5365 ± 0.0006 Å |
| b | 32.739 ± 0.0008 Å |
| c | 17.4054 ± 0.0004 Å |
| α | 90° |
| β | 98.344 ± 0.001° |
| γ | 90° |
| Cell volume | 14961.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.1079 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4026854.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4026854.cif |
| 80908 | 2013-04-11 | cif/ Adding structures of 4026854 via cif-deposit CGI script. |
4026854.cif |
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Users of the data should acknowledge the original authors of the
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