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Information card for entry 7152236
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| Coordinates | 7152236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cyclo-bis-(urea-3,6-dichlorocarbazole)[TBA-acetate] |
|---|---|
| Formula | C62 H90 Cl4 N8 O6 |
| Calculated formula | C62 H92 Cl4 N8 O6 |
| SMILES | [N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])C.Clc1cc2c3[nH]c4c2cc(cc4NC(=O)Nc2c4c(cc(c2)Cl)c2c([nH]4)c(cc(c2)Cl)NC(=O)Nc3c1)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)C |
| Title of publication | Fluorogenic sensing of CH(3)CO(2)(-) and H(2)PO(4)(-) by ditopic receptor through conformational change. |
| Authors of publication | Ahmed, Nisar; Suresh, Vangaru; Shirinfar, Bahareh; Geronimo, Inacrist; Bist, Amita; Hwang, In-Chul; Kim, Kwang S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 2094 - 2100 |
| a | 8.8875 ± 0.0011 Å |
| b | 13.7511 ± 0.0017 Å |
| c | 15.0665 ± 0.0019 Å |
| α | 64.753 ± 0.002° |
| β | 77.356 ± 0.003° |
| γ | 74.412 ± 0.002° |
| Cell volume | 1592.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1184 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.2103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7152236.cif |
| 171497 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing surrounding double qoutes ('"') from the _chemical_name_systematic tag values in multiple entries. |
7152236.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152236.cif |
| 37731 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7152236, 7152237 via cif-deposit CGI script. |
7152236.cif |
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