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Information card for entry 4107511
Preview
| Coordinates | 4107511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H45 B2 Cl2 F2 N5 O |
|---|---|
| Calculated formula | C46 H43 B2 Cl2 F2 N5 O |
| Title of publication | Corrole as a Binucleating Ligand: Preparation, Molecular Structure and Density Functional Theory Study of Diboron Corroles |
| Authors of publication | Amelia M. Albrett; Jeanet Conradie; Peter D. W. Boyd; George R. Clark; Abhik Ghosh; Penelope J. Brothers |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 2888 - 2889 |
| a | 14.2841 ± 0.0007 Å |
| b | 16.2847 ± 0.0008 Å |
| c | 17.3657 ± 0.0009 Å |
| α | 90° |
| β | 100.91 ± 0.001° |
| γ | 90° |
| Cell volume | 3966.5 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1083 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1806 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178821 (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 4/10/75. |
4107511.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4107511.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107511.cif |
| 55197 | 2012-05-04 | cif/ Adding structures of 4107511 via cif-deposit CGI script. |
4107511.cif |
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Users of the data should acknowledge the original authors of the
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