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Information card for entry 4506035
Preview
| Coordinates | 4506035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C33 H33 Cl2 N7 O9 |
|---|---|
| Calculated formula | C33 H33 Cl2 N7 O9 |
| SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=CN(C)C.c1[nH]c2ccccc2[n+]1Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c2ccccc2nc1 |
| Title of publication | Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric Assemblies by Benzene Based Protonated Heteroaryl Receptors |
| Authors of publication | Arunachalam, M.; Chakraborty, Sourav; Marivel, S.; Ghosh, Pradyut |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 2097 |
| a | 9.4032 ± 0.0014 Å |
| b | 22.782 ± 0.003 Å |
| c | 16.298 ± 0.003 Å |
| α | 90° |
| β | 103.4 ± 0.003° |
| γ | 90° |
| Cell volume | 3396.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506035.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506035.cif |
| 179596 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60. |
4506035.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506035.cif |
| 57478 | 2012-05-18 | cif/ Adding structures of 4506030, 4506031, 4506032, 4506033, 4506034, 4506035, 4506036, 4506037 via cif-deposit CGI script. |
4506035.cif |
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Users of the data should acknowledge the original authors of the
structural data.