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Information card for entry 2233448
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| Coordinates | 2233448.cif |
|---|---|
| Structure factors | 2233448.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzoic acid–3,4-bis[(pyridin-3-ylmethyl)amino]cyclobut-3-ene-1,2-dione (1/2) |
|---|---|
| Formula | C30 H26 N4 O6 |
| Calculated formula | C30 H26 N4 O6 |
| SMILES | O=C1C(=O)C(=C1NCc1cccnc1)NCc1cccnc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1 |
| Title of publication | Benzoic acid–3,4-bis[(pyridin-3-ylmethyl)amino]cyclobut-3-ene-1,2-dione (1/2) |
| Authors of publication | Lemmerer, Andreas; Bourne, Susan A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o384 |
| a | 24.617 ± 0.005 Å |
| b | 6.0285 ± 0.0012 Å |
| c | 17.806 ± 0.004 Å |
| α | 90° |
| β | 93.08 ± 0.03° |
| γ | 90° |
| Cell volume | 2638.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233448.cif 2233448.hkl |
| 181256 | 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 2/23/34. |
2233448.cif 2233448.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. |
2233448.cif 2233448.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233448.cif 2233448.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. | 2233448.cif 2233448.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233448.cif 2233448.hkl |
| 38241 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233448 via cif-deposit CGI script. |
2233448.cif |
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Users of the data should acknowledge the original authors of the
structural data.