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Information card for entry 4101570
Preview
| Coordinates | 4101570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C36 H42 N6 O2 |
|---|---|
| Calculated formula | C37 N7 O |
| SMILES | [nH]1c2ccc1C(C)(C1C=C(N3C=1C(=C(C3=N)C#N)C#N)C(c1[nH]c(C(c3[nH]c(C2(C)C)cc3)(C)C)cc1)(C)C)C.O(CC)CC |
| Title of publication | Synthesis, structure, anion binding, and sensing by calix[4]pyrrole isomers. |
| Authors of publication | Nishiyabu, Ryuhei; Palacios, Manuel A; Dehaen, Wim; Anzenbacher, Jr, Pavel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 35 |
| Pages of publication | 11496 - 11504 |
| a | 25.352 ± 0.001 Å |
| b | 10.221 ± 0.0004 Å |
| c | 26.347 ± 0.0013 Å |
| α | 90° |
| β | 99.424 ± 0.0018° |
| γ | 90° |
| Cell volume | 6735 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.4852 |
| Residual factor for significantly intense reflections | 0.2051 |
| Weighted residual factors for significantly intense reflections | 0.258 |
| Weighted residual factors for all reflections included in the refinement | 0.3176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.888 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4101570.cif |
| 178761 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101570.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101570.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101570.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101570.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101570.cif |
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