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Information card for entry 4328987
Preview
| Coordinates | 4328987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H92 B2 N6 O8 S2 |
|---|---|
| Calculated formula | C76 H92 B2 N6 O8 S2 |
| SMILES | C1CNC(=O)c2ccc(s2)C(=O)NCC[N+](CCNC(=O)c2ccc(s2)C(=O)NCC[N+]1(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO.CO.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO.CO |
| Title of publication | Influence of Charge on Anion Receptivity in Amide-Based Macrocycles |
| Authors of publication | Md. Alamgir Hossain; Sung Ok Kang; Jerry Alan Kut; Victor W. Day; Kristin Bowman-James |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 4833 - 4840 |
| a | 9.4804 ± 0.0006 Å |
| b | 10.2714 ± 0.0006 Å |
| c | 19.8587 ± 0.0012 Å |
| α | 104.08 ± 0.002° |
| β | 92.14 ± 0.002° |
| γ | 112.731 ± 0.002° |
| Cell volume | 1711.25 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4328987.cif |
| 179392 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89. |
4328987.cif |
| 78027 | 2013-04-01 | cif/ Adding structures of 4328987 via cif-deposit CGI script. |
4328987.cif |
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Users of the data should acknowledge the original authors of the
structural data.