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Information card for entry 1544060
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| Coordinates | 1544060.cif |
|---|---|
| Structure factors | 1544060.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^5^-2,4-Dimethylcyclopenta[<i>b</i>]indolyl)(η^5^-pentamethylcyclopentadienyl)zirconium(IV) dichloride |
|---|---|
| Formula | C23 H27 Cl2 N Zr |
| Calculated formula | C23 H27 Cl2 N Zr |
| SMILES | [Zr]12345678(Cl)(Cl)([c]9%10[c]4([cH]3[c]2([cH]1%10)C)c1ccccc1N9C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C |
| Title of publication | (η5-2,4-Dimethylcyclopenta[b]indolyl)(η5-pentamethylcyclopentadienyl)zirconium(IV) dichloride |
| Authors of publication | Medvedev, Michael G.; Ryabov, Alexey N.; Uborsky, Dmitry V.; Kononovich, Dmitry S.; Izmer, Vyatcheslav V.; Voskoboynikov, Alexander Z. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161408 |
| a | 15.9363 ± 0.0008 Å |
| b | 15.9363 ± 0.0008 Å |
| c | 16.8801 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4287 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1544060.cif 1544060.hkl |
| 186497 | 2016-09-10 | cif/ hkl/ Adding structures of 1544060 via cif-deposit CGI script. |
1544060.cif 1544060.hkl |
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