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Information card for entry 4115014
Preview
| Coordinates | 4115014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00390 |
|---|---|
| Formula | C34 H46 Cr |
| Calculated formula | C34 H46 Cr |
| SMILES | [Cr]12345678([c]9%10[c]4([c]3([cH]2[c]19C(C)(C)C)C(C)(C)C)cccc%10)[c]12[c]8([c]7([cH]6[c]51C(C)(C)C)C(C)(C)C)cccc2 |
| Title of publication | Spin-State Alteration from Sterically Enforced Ligand Rotation in Bis(indenyl)chromium(II) Complexes1 |
| Authors of publication | Erik D. Brady; Jason S. Overby; M. Brett Meredith; Adam B. Mussman; Michael A. Cohn; Timothy P. Hanusa; Gordon T. Yee; Maren Pink |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 9556 - 9566 |
| a | 18.26 ± 0.007 Å |
| b | 9.694 ± 0.004 Å |
| c | 17.921 ± 0.007 Å |
| α | 90° |
| β | 115.893 ± 0.006° |
| γ | 90° |
| Cell volume | 2854 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| 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. |
4115014.cif |
| 178921 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50. |
4115014.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115014.cif |
| 68400 | 2012-10-26 | cif/ Adding structures of 4115014 via cif-deposit CGI script. |
4115014.cif |
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Users of the data should acknowledge the original authors of the
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