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Information card for entry 2233202
Preview
| Coordinates | 2233202.cif |
|---|---|
| Structure factors | 2233202.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>}difluoridoboron |
|---|---|
| Formula | C19 H18 B F2 N3 O2 |
| Calculated formula | C19 H18 B F2 N3 O2 |
| SMILES | F[B]1(F)[n]2c(=C(c3n1c(C)cc3C)c1ccc(N(=O)=O)cc1)c(cc2C)C |
| Title of publication | {2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>}difluoridoboron |
| Authors of publication | Cui, Ai-Jun; An, Jie; Sun, Fu-An; Hu, Meng; Qin, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o63 |
| a | 30.5729 ± 0.0006 Å |
| b | 11.8625 ± 0.0002 Å |
| c | 19.8975 ± 0.0005 Å |
| α | 90° |
| β | 96.732 ± 0.001° |
| γ | 90° |
| Cell volume | 7166.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.1716 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.26 |
| 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. |
2233202.cif 2233202.hkl |
| 181254 | 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 2/23/32. |
2233202.cif 2233202.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. |
2233202.cif 2233202.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233202.cif 2233202.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233202.cif 2233202.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. | 2233202.cif 2233202.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233202.cif 2233202.hkl |
| 32261 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233202 via cif-deposit CGI script. |
2233202.cif |
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Users of the data should acknowledge the original authors of the
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