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Information card for entry 2233073
Preview
| Coordinates | 2233073.cif |
|---|---|
| Structure factors | 2233073.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 20,23,26,29,32,35,38,41-octaoxa-5,9,13- triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta- 1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate |
|---|---|
| Formula | C36 H45 N3 O11 |
| Calculated formula | C36 H45 N3 O11 |
| SMILES | O=C(C)C.O=C1NCc2cc3OCCOCCOCCOc4cc(cc(OCCOCCOCCOc(c3)c2)c4)CNC(=O)c2cc1cnc2 |
| Title of publication | 20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate |
| Authors of publication | Pan, Shaowu; Yang, Dengke; Yang, Yu; Jiang, Lasheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o107 |
| a | 14.232 ± 0.003 Å |
| b | 14.232 ± 0.003 Å |
| c | 17.615 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3567.9 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233073.cif 2233073.hkl |
| 181252 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/30. |
2233073.cif 2233073.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233073.cif 2233073.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233073.cif 2233073.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233073.cif 2233073.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233073.cif 2233073.hkl |
| 32125 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233073 via cif-deposit CGI script. |
2233073.cif |
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Users of the data should acknowledge the original authors of the
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