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Information card for entry 4321194
Preview
| Coordinates | 4321194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C41 H29 Cl N4 O |
|---|---|
| Calculated formula | C41 H29 Cl N4 O |
| SMILES | [Cl-].o1c2=C(c3[nH]c(c4[nH]c(C(=c5[nH+]c(c6[nH]c(cc6)C(=c1cc2)c1ccccc1)cc5)c1ccccc1)cc4)cc3)c1ccccc1 |
| Title of publication | meso-Aryl Smaragdyrins: Novel Anion and Metal Receptors |
| Authors of publication | Bashyam Sridevi; Seenichamy Jeyaprakash Narayanan; Rohini Rao; Tavarekere K. Chandrashekar; Ulrich Englich; Karin Ruhlandt-Senge |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 3669 - 3677 |
| a | 11.8783 ± 0.0002 Å |
| b | 17.3787 ± 0.0004 Å |
| c | 16.0151 ± 0.0003 Å |
| α | 90° |
| β | 109.546 ± 0.001° |
| γ | 90° |
| Cell volume | 3115.47 ± 0.11 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4321194.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. |
4321194.cif |
| 179314 | 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 4/32/11. |
4321194.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321194.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321194.cif |
| 18544 | 2011-05-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4321194 via cif-deposit CGI script. |
4321194.cif |
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Users of the data should acknowledge the original authors of the
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