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Information card for entry 7214971
Preview
| Coordinates | 7214971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 Fe N12 O4 S |
|---|---|
| Calculated formula | C18 H18 Fe N12 O4 S |
| SMILES | O=S(=O)([O-])[O-].[Fe]123([n]4cc[nH]c4c4[n]1cc[nH]4)([n]1cc[nH]c1c1[n]2cc[nH]1)[n]1c(c2[n]3cc[nH]2)[nH]cc1 |
| Title of publication | Anion and pH induced spontaneous resolution of Δ- and Λ-[M(H2Biim)3]SO4 (M = Ru2+, Co2+, Ni2+, Mn2+, Fe2+, and Zn2+) enantiomers |
| Authors of publication | Tan, Yu-Hui; Wu, Jin-Ji; Zhou, Hai-Yun; Yang, Li-Fei; Ye, Bao-Hui |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8117 |
| a | 12.8616 ± 0.0004 Å |
| b | 12.8616 ± 0.0004 Å |
| c | 14.383 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2379.25 ± 0.14 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 80 |
| Hermann-Mauguin space group symbol | I 41 |
| Hall space group symbol | I 4bw |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214971.cif |
| 180480 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49. |
7214971.cif |
| 111004 | 2014-04-20 | cif/ Adding structures of 7214962, 7214963, 7214964, 7214965, 7214966, 7214967, 7214968, 7214969, 7214970, 7214971, 7214972, 7214973 via cif-deposit CGI script. |
7214971.cif |
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Users of the data should acknowledge the original authors of the
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