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Information card for entry 8102117
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| Coordinates | 8102117.cif |
|---|
| Chemical name | 1-ferrocenyl-4-phenyl-1,3-butadiyne |
|---|---|
| Formula | C20 H14 Fe |
| Calculated formula | C20 H14 Fe |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C#CC#Cc1ccccc1 |
| Title of publication | Crystal structure of 1-ferrocenyl-4-phenyl-1,3-butadiyne, (C~5~H~5~) Fe(C~15~H~9~) |
| Authors of publication | Laus, Gerhard; Lukasser, Josef; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 207 - 208 |
| a | 6.297 ± 0.002 Å |
| b | 12.825 ± 0.002 Å |
| c | 18.487 ± 0.004 Å |
| α | 90° |
| β | 90.57 ± 0.02° |
| γ | 90° |
| Cell volume | 1492.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1293 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1932 |
| Weighted residual factors for all reflections included in the refinement | 0.2159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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. |
8102117.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102117.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102117.cif |
| 12856 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102117 via cif-deposit CGI script. |
8102117.cif |
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