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Information card for entry 7054521
Preview
| Coordinates | 7054521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H60 N6 Si4 Ti2 |
|---|---|
| Calculated formula | C47 H60 N6 Si4 Ti2 |
| SMILES | [Ti]123456789([N]#CC(=C=N[Ti]%10%11%12%13%14%15%16%17([N]#CC(=C=N1)C#N)([c]1([Si](C)(C)C)[cH]%10[cH]%12[cH]%15[cH]%141)[c]1([cH]%11[cH]%16[cH]%17[cH]%131)[Si](C)(C)C)C#N)([cH]1[cH]5[cH]3[c]2([Si](C)(C)C)[cH]41)[c]1([cH]6[cH]7[cH]9[cH]81)[Si](C)(C)C.c1cccc(c1)C |
| Title of publication | Titanocene(iii) pseudohalides: an ESR and structural study |
| Authors of publication | Křižan, Martin; Honzíček, Jan; Vinklárek, Jaromír; Růžičková, Zdeňka; Erben, Milan |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 1 |
| Pages of publication | 576 |
| a | 11.475 ± 0.0006 Å |
| b | 11.6289 ± 0.001 Å |
| c | 18.8461 ± 0.0013 Å |
| α | 92.434 ± 0.007° |
| β | 99.597 ± 0.005° |
| γ | 96.7 ± 0.005° |
| Cell volume | 2457.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180099 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054521.cif |
| 131118 | 2015-02-04 | cif/ Updating files of 7054517, 7054518, 7054519, 7054520, 7054521, 7054522 Original log message: Adding full bibliography for 7054517--7054522.cif. |
7054521.cif |
| 126078 | 2014-10-31 | cif/ Adding structures of 7054517, 7054518, 7054519, 7054520, 7054521, 7054522 via cif-deposit CGI script. |
7054521.cif |
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Users of the data should acknowledge the original authors of the
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