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Information card for entry 7224616
Preview
| Coordinates | 7224616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Bis[iso-thiocyanato][dipyrido[3,2-a:23-c]phenazine]-iron(II) |
|---|---|
| Formula | C38 H20 Fe N10 S2 |
| Calculated formula | C38 H20 Fe N10 S2 |
| SMILES | C(=N[Fe]12([n]3c4c(ccc3)c3nc5ccccc5nc3c3c4[n]1ccc3)(N=C=S)[n]1c3c(ccc1)c1c(c4c3[n]2ccc4)nc2c(cccc2)n1)=S |
| Title of publication | Structures and spin states of crystalline [Fe(NCS)2L2] and [FeL3]2+complexes (L = an annelated 1,10-phenanthroline derivative) |
| Authors of publication | Kulmaczewski, Rafal; Halcrow, Malcolm A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 2570 |
| a | 7.9867 ± 0.0004 Å |
| b | 14.6323 ± 0.0006 Å |
| c | 28.1005 ± 0.0015 Å |
| α | 90° |
| β | 93.36 ± 0.005° |
| γ | 90° |
| Cell volume | 3278.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1497 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224616.cif |
| 181618 | 2016-04-05 | cif/ Updating files of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 Original log message: Adding full bibliography for 7224614--7224625.cif. |
7224616.cif |
| 178290 | 2016-03-18 | cif/ Adding structures of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 via cif-deposit CGI script. |
7224616.cif |
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Users of the data should acknowledge the original authors of the
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