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Information card for entry 2018321
Preview
| Coordinates | 2018321.cif |
|---|---|
| Structure factors | 2018321.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^5^-cyclopentadienyl){2-[η^6^-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate |
|---|---|
| Formula | C21 H22 F6 Fe N O P |
| Calculated formula | C21 H22 F6 Fe N O P |
| SMILES | [Fe]123456789([c]%10([cH]5[cH]4[cH]3[cH]2[c]1%10N1CCCC1)c1c(O)cccc1)[cH]1[cH]9[cH]8[cH]7[cH]61.[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 | 10.9764 ± 0.0011 Å |
| b | 9.4221 ± 0.001 Å |
| c | 19.393 ± 0.002 Å |
| α | 90° |
| β | 91.608 ± 0.001° |
| γ | 90° |
| Cell volume | 2004.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.854 |
| 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. |
2018321.cif 2018321.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. |
2018321.cif 2018321.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018321.cif 2018321.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018321.cif 2018321.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. | 2018321.cif 2018321.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018321.cif 2018321.hkl |
| 31550 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018320, 2018321 via cif-deposit CGI script. |
2018321.cif |
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