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Information card for entry 7029334
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| Coordinates | 7029334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-bis(1,2-dicarba-closo-dodecaborane(11)-8-yl)butadiyne |
|---|---|
| Formula | C8 H22 B20 |
| Calculated formula | C8 H22 B20 |
| SMILES | [BH]1234[BH]567[CH]892[CH]2%101[BH]1%113[BH]3%122[BH]28%10[BH]8%10%12[BH]%12%113[B]451(C#CC#C[B]1345[BH]%11%13%14[BH]%15%161[BH]1%17%18[BH]%19%20%21[CH]%13%16%17[CH]%13%14%19[BH]%143%11[BH]3%21%13[BH]%11%18%20[BH]4%151[BH]5%143%11)[BH]7%10%12[BH]6928 |
| Title of publication | Synthesis of closo- and nido-biscarboranes with rigid unsaturated linkers as precursors to linear metallacarborane-based molecular rods. |
| Authors of publication | Safronov, Alexander V.; Sevryugina, Yulia V.; Pichaandi, Kothanda Rama; Jalisatgi, Satish S.; Hawthorne, M. Frederick |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 13 |
| Pages of publication | 4969 - 4977 |
| a | 6.72 ± 0.0008 Å |
| b | 12.6135 ± 0.0015 Å |
| c | 12.0553 ± 0.0014 Å |
| α | 90° |
| β | 100.506 ± 0.002° |
| γ | 90° |
| Cell volume | 1004.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179999 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93. |
7029334.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7029334.cif |
| 107123 | 2014-03-17 | cif/ Adding structures of 7029331, 7029332, 7029333, 7029334, 7029335, 7029336 via cif-deposit CGI script. |
7029334.cif |
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Users of the data should acknowledge the original authors of the
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