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Information card for entry 7152237
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| Coordinates | 7152237.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cyclo-bis-(urea-3,6-dichlorocarbazole)2[(n-Bu)4NCl] |
|---|---|
| Formula | C58 H86 Cl6 N8 O2 |
| Calculated formula | C58 H86 Cl6 N8 O2 |
| SMILES | c12c3cc(cc1c1cc(cc(c1[nH]2)NC(=O)Nc1c2c(cc(c1)Cl)c1cc(cc(c1[nH]2)NC(=O)N3)Cl)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-] |
| 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 | 13.644 ± 0.003 Å |
| b | 15.163 ± 0.003 Å |
| c | 16.546 ± 0.004 Å |
| α | 84.368 ± 0.004° |
| β | 78.777 ± 0.004° |
| γ | 72.6 ± 0.004° |
| Cell volume | 3201.1 ± 1.2 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 | 0.237 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.1903 |
| Weighted residual factors for all reflections included in the refinement | 0.2824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| 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. |
7152237.cif |
| 171497 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing surrounding double qoutes ('"') from the _chemical_name_systematic tag values in multiple entries. |
7152237.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152237.cif |
| 37731 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7152236, 7152237 via cif-deposit CGI script. |
7152237.cif |
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