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Information card for entry 7205063
Preview
| Coordinates | 7205063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (3,4:10,11:19,20:26,27-tetrabenzo-5,9,21,25-tetraoxa- tricyclo(27.3.1.113,17) tetratriaconta- 1(32),3,10,13,15,17(34),19,26,29(33),30-decaene-33,34-diol) propylenediamine hemi-salt |
|---|---|
| Chemical name | (3,4:10,11:19,20:26,27-tetrabenzo-5,9,21,25-tetraoxa-tricyclo[27.3.1.113,17] tetratriaconta-1(32),3,10,13,15,17(34),19,26,29(33),30-decaene-33,34-diol) propylenediamine hemi-salt |
| Formula | C49 H54 N2 O6 |
| Calculated formula | C49 H54 N2 O6 |
| Title of publication | Horning-crown diamine complexes and salts: proton transfer mediated by solid-state intermolecular hydrogen bonding |
| Authors of publication | Luciawati, Fera; Higham, Luke T.; Strauss, Christopher R.; Scott, Janet L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 167 |
| a | 12.6886 ± 0.0003 Å |
| b | 14.0567 ± 0.0004 Å |
| c | 14.1856 ± 0.0006 Å |
| α | 96.182 ± 0.001° |
| β | 110.043 ± 0.001° |
| γ | 116.463 ± 0.002° |
| Cell volume | 2023.28 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1494 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205063.cif |
| 198233 | 2017-06-29 | cif/7/ (antanas@echidna.ibt.lt) Removing the _space_group_id data item from entries 7205063, 7205064, 7205065, 7205066, 7205067, 7205068, 7109596, 7109597, 7109598, 7109599, 7109600 since it was used in an incorrect context. |
7205063.cif |
| 180381 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/50. |
7205063.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205063.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205063.cif |
| 14542 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205063, 7205064, 7205065, 7205066, 7205067, 7205068 via cif-deposit CGI script. |
7205063.cif |
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Users of the data should acknowledge the original authors of the
structural data.