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Information card for entry 7201103
Preview
| Coordinates | 7201103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 B3 F12 Fe N10 Na |
|---|---|
| Calculated formula | C18 H24 B3 F12 Fe N10 Na |
| SMILES | [B](F)(F)(F)[F-].N12CC[N]3=Cc4[n](cc[nH]4)[Fe]453([N](=Cc3[n]4cc[nH]3)CC1)[N](=Cc1[n]5cc[nH]1)CC2.[F-][B](F)(F)F.[F-][B](F)(F)F.[Na+] |
| Title of publication | Supramolecular assemblies prepared from an iron(II) tripodal complex, tetrafluoroborate, and alkali metal cations. The effect of cation size on coordination number, anion disorder and hydrogen bonding |
| Authors of publication | Alvarado, Luigi; Brewer, Cynthia; Brewer, Greg; Butcher, Ray J.; Straka, Alison; Viragh, Carol |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2297 |
| a | 13.1987 ± 0.0002 Å |
| b | 13.1987 ± 0.0002 Å |
| c | 9.247 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1395.06 ± 0.03 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 147 |
| Hermann-Mauguin space group symbol | P -3 |
| Hall space group symbol | -P 3 |
| Residual factor for all reflections | 0.0945 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.2332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201103.cif |
| 180342 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/11. |
7201103.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201103.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201103.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201103.cif |
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