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Information card for entry 2018145
Preview
| Coordinates | 2018145.cif |
|---|---|
| Structure factors | 2018145.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-[(<i>E</i>,<i>E</i>)-ferrocene-1,1'-diyldimethylidyne]diindolin-2-one dichloromethane disolvate |
|---|---|
| Formula | C30 H24 Cl4 Fe N2 O2 |
| Calculated formula | C30 H24 Cl4 Fe N2 O2 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)/C=C\1C(=O)Nc2c1cccc2)/C=C1/C(=O)Nc2c1cccc2.C(Cl)Cl.C(Cl)Cl |
| Title of publication | The Knoevenagel product of indolin-2-one and ferrocene-1,1'-dicarbaldehyde |
| Authors of publication | Spencer, John; Nielsen, Birthe V.; Thomas, Michael J. K.; Male, Louise; Coles, Simon J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m245 - m248 |
| a | 7.8609 ± 0.0002 Å |
| b | 14.1905 ± 0.0004 Å |
| c | 49.5413 ± 0.0012 Å |
| α | 90° |
| β | 90.099 ± 0.001° |
| γ | 90° |
| Cell volume | 5526.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1075 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.1597 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018145.cif 2018145.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018145.cif 2018145.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018145.cif 2018145.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018145.cif 2018145.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018145.cif 2018145.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018145.cif 2018145.hkl |
| 22954 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018145 via cif-deposit CGI script. |
2018145.cif |
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Users of the data should acknowledge the original authors of the
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