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Information card for entry 7201825
Preview
| Coordinates | 7201825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 15,22-bis(dimethoxyphosphoryl)-2,5,8-trioxa- 16,21-diazatricyclo[21.4.0.0^9,14^]heptacosa- 9,11,13,23,25,27(1)-hexaene tetrahydrofuran methanol |
|---|---|
| Formula | C31 H52 N2 O11 P2 |
| Calculated formula | C31 H52 N2 O11 P2 |
| SMILES | c12OCCOCCOc3ccccc3[C@H](NCCCCN[C@H](c1cccc2)P(=O)(OC)OC)P(=O)(OC)OC.O1CCCC1.OC |
| Title of publication | Clathrate and channel inclusion systems co-exist in the crystal structure of a bis-C-pivot macrocycle (Z′ = 2) |
| Authors of publication | Bilge, Selen; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Zeynel; Rutherford, John S.; Shaw, Robert A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 873 |
| a | 16.6305 ± 0.0004 Å |
| b | 16.7308 ± 0.0005 Å |
| c | 24.0702 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6697.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1371 |
| Residual factor for significantly intense reflections | 0.0893 |
| Weighted residual factors for significantly intense reflections | 0.2263 |
| Weighted residual factors for all reflections included in the refinement | 0.2658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
7201825.cif |
| 180349 | 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 7/20/18. |
7201825.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201825.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201825.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201825.cif |
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