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Information card for entry 4103243
Preview
| Coordinates | 4103243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H160 N19 O10 P2 |
|---|---|
| Calculated formula | C98 H160 N19 O10 P2 |
| SMILES | P(=O)([O-])([O-])OP(=O)([O-])[O-].n12nnc(c3[nH]c(C(c4[nH]c(c5nnn(c6cc(cc(n7nnc(c8[nH]c(C(c9[nH]c(c%10nnn(c%11cc(cc1c%11)C(C)(C)C)c%10)cc9)(C)C)cc8)c7)c6)C(C)(C)C)c5)cc4)(C)C)cc3)c2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O |
| 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 | 17.507 ± 0.004 Å |
| b | 39.237 ± 0.008 Å |
| c | 24.684 ± 0.005 Å |
| α | 90° |
| β | 131.52 ± 0.03° |
| γ | 90° |
| Cell volume | 12695 ± 8 Å3 |
| Cell temperature | 113 ± 1 K |
| Ambient diffraction temperature | 113 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1368 |
| Residual factor for significantly intense reflections | 0.0979 |
| Weighted residual factors for significantly intense reflections | 0.2669 |
| Weighted residual factors for all reflections included in the refinement | 0.2973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
4103243.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103243.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103243.cif |
| 26202 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103243 via cif-deposit CGI script. |
4103243.cif |
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Users of the data should acknowledge the original authors of the
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