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Information card for entry 2240550
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| Coordinates | 2240550.cif |
|---|---|
| Structure factors | 2240550.hkl |
| Original IUCr paper | HTML |
| Common name | Heptakis(2,6-dimethylphenyl isocyanide-κ<i>C</i>)vanadium(I) iodide' |
|---|---|
| Chemical name | Heptakis(2,6-dimethylphenylisocyanido-κ<i>C</i>)vanadium(I) iodide |
| Formula | C63 H63 I N7 V |
| Calculated formula | C63 H63 I N7 V |
| SMILES | [I-].[I-].[V](C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C |
| Title of publication | Crystal structure of heptakis(2,6-dimethylphenyl isocyanide-κ<i>C</i>)vanadium(I) iodide |
| Authors of publication | Minyaev, Mikhail E.; Ellis, John E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 431 - 434 |
| a | 22.765 ± 0.002 Å |
| b | 22.765 ± 0.002 Å |
| c | 22.101 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11454 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240550.cif 2240550.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240550.cif 2240550.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240550.cif 2240550.hkl |
| 135132 | 2015-04-08 | cif/ hkl/ Adding structures of 2240550 via cif-deposit CGI script. |
2240550.cif 2240550.hkl |
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Users of the data should acknowledge the original authors of the
structural data.