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Information card for entry 4308650
Preview
| Coordinates | 4308650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H34 O4.5 P2 S2 W |
|---|---|
| Calculated formula | C44 H34 O4.5 P2 S2 W |
| SMILES | [W]1(C#[O])(C#[O])(C#[O])(C#[O])[S]=C(S1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1 |
| Title of publication | Experimental and Theoretical Studies of Carbodiphosphorane-CX2 Adducts with Unusual Bonding Situations: Preparation, Crystal Structures, and Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M = Cr, Mo, W) |
| Authors of publication | Wolfgang Petz; Christian Kutschera; Maya Heitbaum; Gernot Frenking; Ralf Tonner; Bernhard Neumüller |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 1263 - 1274 |
| a | 21.394 ± 0.001 Å |
| b | 17.385 ± 0.001 Å |
| c | 42.384 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15764.1 ± 1.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4308650.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. |
4308650.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308650.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308650.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4308650.cif |
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Users of the data should acknowledge the original authors of the
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