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Information card for entry 4321712
Preview
| Coordinates | 4321712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 98277 |
|---|---|
| Formula | C28 H24 I P |
| Calculated formula | C28 H24 I P |
| SMILES | [I-].[P+](C)(C1c2ccccc2c2ccccc12)(C1c2ccccc2c2ccccc12)C |
| Title of publication | The First Noncoordinated Phosphonium Diylide, [Me2P(C13H8)2]-, and Its Ylidic and Cationic Counterparts: Synthesis, Structural Characterization, and Interaction with the Heavy Group 2 Metals |
| Authors of publication | Erik D. Brady; Timothy P. Hanusa; Maren Pink; Victor G. Young |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 6028 - 6037 |
| a | 7.3318 ± 0.0001 Å |
| b | 10.158 ± 0.0001 Å |
| c | 14.8414 ± 0.0003 Å |
| α | 90° |
| β | 94.972 ± 0.001° |
| γ | 90° |
| Cell volume | 1101.18 ± 0.03 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Weighted residual factors for all reflections included in the refinement | 0.0556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4321712.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. |
4321712.cif |
| 179320 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/17. |
4321712.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321712.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321712.cif |
| 19478 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321712 via cif-deposit CGI script. |
4321712.cif |
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Users of the data should acknowledge the original authors of the
structural data.