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Information card for entry 1513401
Preview
| Coordinates | 1513401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H108 F15 N15 O9 |
|---|---|
| Calculated formula | C81 H108 F15 N15 O9 |
| SMILES | Fc1c(NC(=O)Nc2c(NC(=O)NCCN(CCNC(=O)Nc3ccccc3NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)CCNC(=O)Nc3ccccc3NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)cccc2)c(F)c(F)c(F)c1F.O=C([O-])[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Absorption of Atmospheric CO2 as Carbonate Inside the Molecular Cavity of a New Tripodal Hexaurea Receptor. |
| Authors of publication | Pramanik, Avijit; Emami Khansari, Maryam; Powell, Douglas R.; Fronczek, Frank R.; Hossain, Md Alamgir |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 366 - 369 |
| a | 41.2339 ± 0.0011 Å |
| b | 13.6303 ± 0.0004 Å |
| c | 15.0005 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8430.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513401.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1513401.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513401.cif |
| 104496 | 2014-03-11 | cif/ Adding structures of 1513401, 1513402 via cif-deposit CGI script. |
1513401.cif |
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