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Information card for entry 4510667
Preview
| Coordinates | 4510667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H70 N7 O |
|---|---|
| Calculated formula | C54 H70 N7 O |
| SMILES | c1ccccc1.Cc1c2c(C)c3c(C)c1CNCc1cccc(c1)CNCc1c(C)c(CNCc4cccc(CNC2)c4)c(C)c(c1C)CNCc1cccc(c1)CNC3.CN(C)C=O |
| Title of publication | Binding Studies on an Arene-Capped Bicyclic Cyclophane with π-Rich Neutral Guests and Anions |
| Authors of publication | Chakraborty, Sourav; Arunachalam, M.; Bose, Purnandhu; Ghosh, Pradyut |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 3208 |
| a | 13.522 ± 0.0013 Å |
| b | 17.126 ± 0.0016 Å |
| c | 21.666 ± 0.002 Å |
| α | 76.641 ± 0.003° |
| β | 76.489 ± 0.003° |
| γ | 73.53 ± 0.003° |
| Cell volume | 4604.7 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510667.cif |
| 179653 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06. |
4510667.cif |
| 152088 | 2015-07-15 | cif/4 Fixing some Z values and formulae |
4510667.cif |
| 113117 | 2014-05-08 | cif/ Adding structures of 4510665, 4510666, 4510667, 4510668, 4510669, 4510670 via cif-deposit CGI script. |
4510667.cif |
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Users of the data should acknowledge the original authors of the
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