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Information card for entry 4073009
Preview
| Coordinates | 4073009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | DHP-Fe(CO)3 |
|---|---|
| Formula | C33 H34 Fe O3 |
| Calculated formula | C33 H34 Fe O3 |
| SMILES | CC(C)(C)[C]12[CH]3=[C]4(c5ccccc5C5=CC(=CC6=CC=C([CH]=1)[C@@]4(C)[C@@]56C)C(C)(C)C)[Fe]23(C#[O])(C#[O])C#[O].CC(C)(C)[C]12[CH]3=[C]4(c5ccccc5C5=CC(=CC6=CC=C([CH]=1)[C@]4(C)[C@]56C)C(C)(C)C)[Fe]23(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis and Structures of Dimethyldihydropyrene Iron Carbonyl Complexes |
| Authors of publication | Zhang, Rui; Fan, Wei; Twamley, Brendan; Berg, David J.; Mitchell, Reginald H. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 8 |
| Pages of publication | 1888 |
| a | 10.3156 ± 0.0007 Å |
| b | 13.1485 ± 0.0009 Å |
| c | 19.4451 ± 0.0013 Å |
| α | 90° |
| β | 91.235 ± 0.001° |
| γ | 90° |
| Cell volume | 2636.8 ± 0.3 Å3 |
| Cell temperature | 87 ± 2 K |
| Ambient diffraction temperature | 87 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178619 (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 4/07/30. |
4073009.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073009.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073009.cif |
| 46118 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073009, 4073010 via cif-deposit CGI script. |
4073009.cif |
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