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Information card for entry 4103244
Preview
| Coordinates | 4103244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H68 N16 O5 |
|---|---|
| Calculated formula | C54 H68 N16 O5 |
| SMILES | c1c(cc2cc1n1nnc(c3[nH]c(C(c4[nH]c(c5cn(c6cc(cc(c6)n6nnc(c7[nH]c(C(c8[nH]c(c9cn2nn9)cc8)(C)C)cc7)c6)C(C)(C)C)nn5)cc4)(C)C)cc3)c1)C(C)(C)C.OC.OC.O.OC.OC |
| Title of publication | A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions |
| Authors of publication | Jonathan L. Sessler; Jiajia Cai; Han-Yuan Gong; Xiaoping Yang; Jonathan F. Arambula; Benjamin P. Hay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14058 - 14060 |
| a | 18.799 ± 0.004 Å |
| b | 7.4924 ± 0.0015 Å |
| c | 23.685 ± 0.005 Å |
| α | 90° |
| β | 125.38 ± 0.03° |
| γ | 90° |
| Cell volume | 2720 ± 1.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1945 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2083 |
| Weighted residual factors for all reflections included in the refinement | 0.27 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178778 (current) | 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 4/10/32. |
4103244.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103244.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103244.cif |
| 26203 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103244 via cif-deposit CGI script. |
4103244.cif |
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Users of the data should acknowledge the original authors of the
structural data.