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Information card for entry 7216633
Preview
| Coordinates | 7216633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H6 Ca Cl2 N2 O |
|---|---|
| Calculated formula | C6 H6 Ca Cl2 N2 O |
| Title of publication | Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2 |
| Authors of publication | Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 32 |
| Pages of publication | 7452 |
| a | 18.1964 ± 0.0007 Å |
| b | 8.1426 ± 0.0003 Å |
| c | 3.9569 ± 0.0001 Å |
| α | 90° |
| β | 124.043 ± 0.002° |
| γ | 90° |
| Cell volume | 485.8 ± 0.03 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Goodness-of-fit parameter for all reflections | 1.222 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα |
| 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. |
7216633.cif |
| 205493 | 2018-01-23 | cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files. |
7216633.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7216633.cif |
| 121632 | 2014-08-08 | cif/ Updating files of 7216633, 7216634 Original log message: Adding full bibliography for 7216633--7216634.cif. |
7216633.cif |
| 117681 | 2014-06-15 | cif/ Adding structures of 7216633, 7216634 via cif-deposit CGI script. |
7216633.cif |
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Users of the data should acknowledge the original authors of the
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