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Information card for entry 4105312
Preview
| Coordinates | 4105312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45.5 H74 As N3 Na Nb O |
|---|---|
| Calculated formula | C45.504 H74.008 As N3 Na Nb O1.001 |
| SMILES | N(c1cc(cc(c1)C)C)(CC(C)(C)C)[Nb](N(c1cc(cc(c1)C)C)CC(C)(C)C)(#[As])N(CC(C)(C)C)c1cc(C)cc(C)c1.CCCCC.C1CCCO1.[Na+] |
| Title of publication | Triple-Bond Reactivity of an AsP Complex Intermediate: Synthesis Stemming from Molecular Arsenic, As4 |
| Authors of publication | Heather A. Spinney; Nicholas A. Piro; Christopher C. Cummins |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 16233 - 16243 |
| a | 20.6006 ± 0.001 Å |
| b | 11.2495 ± 0.0005 Å |
| c | 22.3478 ± 0.001 Å |
| α | 90° |
| β | 115.889 ± 0.001° |
| γ | 90° |
| Cell volume | 4659.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286259 (current) | 2023-09-07 | cif/4 Fixing Z values and formulae |
4105312.cif |
| 178799 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/53. |
4105312.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105312.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105312.cif |
| 30507 | 2011-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105312 via cif-deposit CGI script. |
4105312.cif |
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Users of the data should acknowledge the original authors of the
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