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Information card for entry 4075182
Preview
| Coordinates | 4075182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | [PhNMe2(CH2Cl)][B(ArF)4] |
|---|---|
| Formula | C33 H13 B Cl F20 N |
| Calculated formula | C33 H13 B Cl F20 N |
| SMILES | [N+](C)(C)(CCl)c1ccccc1.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Experimental and DFT Studies of Cationic Imido Titanium Alkyls: Agostic Interactions and C−H Bond and Solvent Activation Reactions of Isolobal Analogues of Group 4 Metallocenium Cations |
| Authors of publication | Bolton, Paul D.; Clot, Eric; Adams, Nico; Dubberley, Stuart R.; Cowley, Andrew R.; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 11 |
| Pages of publication | 2806 |
| a | 13.8835 ± 0.0002 Å |
| b | 18.8229 ± 0.0003 Å |
| c | 24.528 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6409.85 ± 0.19 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for all reflections included in the refinement | 0.0396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0698 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4075182.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4075182.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4075182.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 {}' |
4075182.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075182.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4075182.cif |
| 49105 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075181, 4075182 via cif-deposit CGI script. |
4075182.cif |
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Users of the data should acknowledge the original authors of the
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