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Information card for entry 2018320
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| Coordinates | 2018320.cif |
|---|---|
| Structure factors | 2018320.hkl |
| Original IUCr paper | HTML |
| Chemical name | [η^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](η^5^-cyclopentadienyl)iron(II) hexafluoridophosphate |
|---|---|
| Formula | C15 H17 Cl F6 Fe N P |
| Calculated formula | C15 H17 Cl F6 Fe N P |
| SMILES | [Fe]123456789([c]%10([cH]5[cH]4[cH]3[cH]2[c]1%10N1CCCC1)Cl)[cH]1[cH]6[cH]7[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | [η^6^-1-Chloro-2-(pyrrolidin-1-yl)benzene](η^5^-cyclopentadienyl)iron(II) hexafluoridophosphate and (η^5^-cyclopentadienyl){2-[η^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate |
| Authors of publication | Hendsbee, Arthur D.; Masuda, Jason D.; Piórko, Adam |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m391 - m394 |
| a | 7 ± 0.002 Å |
| b | 13.401 ± 0.004 Å |
| c | 8.805 ± 0.003 Å |
| α | 90° |
| β | 95.183 ± 0.004° |
| γ | 90° |
| Cell volume | 822.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1994 |
| Weighted residual factors for all reflections included in the refinement | 0.2064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (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 2/01/83. |
2018320.cif 2018320.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. |
2018320.cif 2018320.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018320.cif 2018320.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018320.cif 2018320.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. | 2018320.cif 2018320.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018320.cif 2018320.hkl |
| 31550 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018320, 2018321 via cif-deposit CGI script. |
2018320.cif |
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