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Information card for entry 1516279
Preview
| Coordinates | 1516279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C116 H133.5 Cl2 Fe2 N0.5 O4 P4 S3 |
|---|---|
| Calculated formula | C116 H133.5 Cl2 Fe2 N0.5 O4 P4 S3 |
| SMILES | [Fe]1234(P5SP6SP5P([Fe]5789([c]%10([c]9([c]8([c]7([c]5%10c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)c5ccc(cc5)CCCC)(C#[O])C#[O])S6)([c]5([c]1([c]2([c]3([c]45c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)(C#[O])C#[O].N#CC.ClCCl |
| Title of publication | Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals |
| Authors of publication | Heinl, Sebastian; Scheer, Manfred |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 3221 |
| a | 18.6002 ± 0.0004 Å |
| b | 19.1311 ± 0.0002 Å |
| c | 30.2819 ± 0.0005 Å |
| α | 89.89 ± 0.001° |
| β | 88.546 ± 0.002° |
| γ | 84.899 ± 0.001° |
| Cell volume | 10729.4 ± 0.3 Å3 |
| Cell temperature | 123 ± 0.2 K |
| Ambient diffraction temperature | 123 ± 0.2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1845 |
| Weighted residual factors for all reflections included in the refinement | 0.1949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516279.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1516279.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' |
1516279.cif |
| 119388 | 2014-07-07 | cif/ Updating files of 1516277, 1516278, 1516279, 1516280, 1516281 Original log message: Adding full bibliography for 1516277--1516281.cif. |
1516279.cif |
| 114431 | 2014-05-24 | cif/ Adding structures of 1516277, 1516278, 1516279, 1516280, 1516281 via cif-deposit CGI script. |
1516279.cif |
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Users of the data should acknowledge the original authors of the
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