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Information card for entry 4507135
Preview
| Coordinates | 4507135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H21 Ag3 F18 N6 |
|---|---|
| Calculated formula | C39 H21 Ag3 F18 N6 |
| SMILES | [Ag]1n2c(c(cc2C(F)(F)F)C(F)(F)F)c2[n](cccc2)[Ag][n]2ccccc2c2n(c(cc2C(F)(F)F)C(F)(F)F)[Ag][n]2ccccc2c2n1c(cc2C(F)(F)F)C(F)(F)F.c1ccccc1 |
| Title of publication | Silver(I)-Catalyzed Insertion of Carbene into Alkane C–H Bonds and the Origin of the Special Challenge of Methane Activation Using DFT as a Mechanistic Probe |
| Authors of publication | Flores, Jaime A.; Komine, Nobuyuki; Pal, Kuntal; Pinter, Balazs; Pink, Maren; Chen, Chun-Hsing; Caulton, Kenneth G.; Mindiola, Daniel J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 10 |
| Pages of publication | 2066 |
| a | 9.7393 ± 0.0004 Å |
| b | 13.5428 ± 0.0006 Å |
| c | 16.9533 ± 0.0007 Å |
| α | 94.039 ± 0.001° |
| β | 104.186 ± 0.001° |
| γ | 109.322 ± 0.001° |
| Cell volume | 2017.54 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0442 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507135.cif |
| 198632 | 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. |
4507135.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507135.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507135.cif |
| 72008 | 2013-01-21 | cif/ Adding structures of 4507135 via cif-deposit CGI script. |
4507135.cif |
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Users of the data should acknowledge the original authors of the
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