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Information card for entry 7214511
Preview
| Coordinates | 7214511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H44 Cl7 I2 N O2 |
|---|---|
| Calculated formula | C34 H44 Cl7 I2 N O2 |
| SMILES | C(#CCOc1c(Cl)cc(c(c1)Cl)Cl)I.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-].C(#CCOc1c(cc(c(c1)Cl)Cl)Cl)I |
| Title of publication | Polymorphs and co-crystals of haloprogin: an antifungal agent |
| Authors of publication | Baldrighi, Michele; Bartesaghi, Davide; Cavallo, Gabriella; Chierotti, Michele R.; Gobetto, Roberto; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5897 |
| a | 8.557 ± 0.002 Å |
| b | 14.816 ± 0.003 Å |
| c | 31.189 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3954.2 ± 1.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0497 |
| Weighted residual factors for all reflections included in the refinement | 0.0537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214511.cif |
| 180476 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45. |
7214511.cif |
| 119401 | 2014-07-07 | cif/ Updating files of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 Original log message: Adding full bibliography for 7214510--7214515.cif. |
7214511.cif |
| 110110 | 2014-04-18 | cif/ Adding structures of 7214510, 7214511, 7214512, 7214513, 7214514, 7214515 via cif-deposit CGI script. |
7214511.cif |
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