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Information card for entry 1516393
Preview
| Coordinates | 1516393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H81 N3 O6 |
|---|---|
| Calculated formula | C72 H81 N3 O6 |
| SMILES | c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)O)OCCNC=c1c(ccc2ccccc12)=O)O)C(C)(C)C)OCCNC=c1c(ccc2ccccc12)=O.CC#N |
| Title of publication | Spectroscopy and microscopy studies of the recognition of amino acids and aggregation of proteins by Zn(II) complex of lower rim naphthylidene conjugate of calix[4]arene. |
| Authors of publication | Chinta, Jugun Prakash; Acharya, Amitabha; Kumar, Amit; Rao, Chebrolu P. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 35 |
| Pages of publication | 12075 - 12083 |
| a | 11.39 ± 0.003 Å |
| b | 12.106 ± 0.002 Å |
| c | 24.799 ± 0.003 Å |
| α | 103.162 ± 0.013° |
| β | 95.459 ± 0.015° |
| γ | 108.054 ± 0.019° |
| Cell volume | 3114.6 ± 1.1 Å3 |
| Cell temperature | 150 ± 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 | 0.1502 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516393.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. |
1516393.cif |
| 114832 | 2014-05-29 | cif/ Adding structures of 1516393 via cif-deposit CGI script. |
1516393.cif |
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Users of the data should acknowledge the original authors of the
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