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Information card for entry 4340252
Preview
| Coordinates | 4340252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tungsten(0) bis(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinate) tetra(carbonyl) |
|---|---|
| Formula | C18 H26 N6 O4 W |
| Calculated formula | C18 H26 N6 O4 W |
| SMILES | [W]([N]1=C2NCCCN2CCC1)([N]1=C2NCCCN2CCC1)(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Facilitating access to the most easily ionized molecule: an improved synthesis of the key intermediate, W2(hpp)4Cl2, and related compounds. |
| Authors of publication | Cotton, F. Albert; Donahue, James P.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Murillo, Carlos A.; Timmons, Daren J.; Van Dorn, Laura O.; Villagrán, Dino; Wang, Xiaoping |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 1 |
| Pages of publication | 201 - 213 |
| a | 8.0954 ± 0.0009 Å |
| b | 14.7876 ± 0.0017 Å |
| c | 17.043 ± 0.002 Å |
| α | 90° |
| β | 91.28 ± 0.002° |
| γ | 90° |
| Cell volume | 2039.7 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0178 |
| Residual factor for significantly intense reflections | 0.0149 |
| Weighted residual factors for significantly intense reflections | 0.0352 |
| Weighted residual factors for all reflections included in the refinement | 0.0364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179505 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/02. |
4340252.cif |
| 118702 | 2014-06-30 | cif/ Adding structures of 4340248, 4340249, 4340250, 4340251, 4340252, 4340253, 4340254, 4340255 via cif-deposit CGI script. |
4340252.cif |
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Users of the data should acknowledge the original authors of the
structural data.