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Information card for entry 8102112
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| Coordinates | 8102112.cif |
|---|
| Chemical name | 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo[3.1.0]hex-3-zircona-1(5)-ene- 6-nickela-6,6-bis(triphenylphosphine) |
|---|---|
| Formula | C58 H60 Ni P2 Zr |
| Calculated formula | C58 H60 Ni P2 Zr |
| SMILES | C1[C]23=[C]4(C[Zr]56789%10%11%12134([cH]1[cH]5[cH]6[cH]7[c]81C(C)(C)C)[cH]1[cH]9[cH]%10[cH]%11[c]%121C(C)(C)C)[Ni]2([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 3,3-bis(tert-butyl-cyclopentadienyl)-bicyclo [3.1.0]hex-3-zircona-1(5)-ene-6-nickela-6,6-bis(triphenylphosphine), (C~9~H~13~)~2~(ZrC~4~H~4~)Ni(C~18~H~15~P)~2~ |
| Authors of publication | Spannenberg, Anke; Bach, Marc A.; Beweries, Torsten; Rosenthal, Uwe |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 189 - 191 |
| a | 12.378 ± 0.003 Å |
| b | 10.353 ± 0.002 Å |
| c | 38.031 ± 0.008 Å |
| α | 90° |
| β | 95.74 ± 0.03° |
| γ | 90° |
| Cell volume | 4849.2 ± 1.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.0539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102112.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102112.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102112.cif |
| 12851 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102112 via cif-deposit CGI script. |
8102112.cif |
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