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Information card for entry 4071642
Preview
| Coordinates | 4071642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H18 Fe O |
|---|---|
| Calculated formula | C25 H18 Fe O |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#CC1(O)c2c(cccc2)c2c1cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Syntheses, Structures, and Dimerizations of Ferrocenyl- and Fluorenylideneallenes: Push−Pull Multiple Bonds? |
| Authors of publication | Banide, Emilie V.; Ortin, Yannick; Chamiot, Bénédicte; Cassidy, Andrew; Niehaus, Jan; Moore, Angela; Seward, Corey M.; Müller-Bunz, Helge; McGlinchey, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 16 |
| Pages of publication | 4173 |
| a | 11.1696 ± 0.0007 Å |
| b | 12.1768 ± 0.0007 Å |
| c | 14.8291 ± 0.0009 Å |
| α | 70.257 ± 0.001° |
| β | 76.117 ± 0.001° |
| γ | 70.514 ± 0.001° |
| Cell volume | 1771.11 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178605 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16. |
4071642.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071642.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071642.cif |
| 43959 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071642, 4071643, 4071644, 4071645, 4071646, 4071647, 4071648, 4071649, 4071650, 4071651 via cif-deposit CGI script. |
4071642.cif |
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Users of the data should acknowledge the original authors of the
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