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Information card for entry 4505656
Preview
| Coordinates | 4505656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | isonicotinamide : form II |
|---|---|
| Formula | C6 H6 N2 O |
| Calculated formula | C6 H6 N2 O |
| SMILES | n1ccc(cc1)C(=O)N |
| Title of publication | Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility |
| Authors of publication | Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 159 |
| a | 15.735 ± 0.003 Å |
| b | 7.9976 ± 0.0018 Å |
| c | 9.885 ± 0.003 Å |
| α | 90° |
| β | 105.586 ± 0.017° |
| γ | 90° |
| Cell volume | 1198.2 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505656.cif |
| 179591 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505656.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505656.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4505656.cif |
| 53680 | 2012-04-20 | cif/ Adding structures of 4505655, 4505656, 4505657, 4505658, 4505659, 4505660, 4505661, 4505662, 4505663 via cif-deposit CGI script. |
4505656.cif |
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Users of the data should acknowledge the original authors of the
structural data.