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Information card for entry 4500002
Preview
| Coordinates | 4500002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H14 N2 O3 |
|---|---|
| Calculated formula | C16 H14 N2 O3 |
| SMILES | OC=O.NC(=O)N1c2c(C=Cc3ccccc13)cccc2 |
| Title of publication | Crystal Engineering of the Composition of Pharmaceutical Phases: Multiple-Component Crystalline Solids Involving Carbamazepine |
| Authors of publication | Scott G. Fleischman; Srinivasan S. Kuduva; Jennifer A. McMahon; Brian Moulton; Rosa D. Bailey Walsh; Naír Rodríguez-Hornedo; Michael J. Zaworotko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 909 - 919 |
| a | 5.2031 ± 0.0009 Å |
| b | 14.741 ± 0.002 Å |
| c | 17.882 ± 0.003 Å |
| α | 90° |
| β | 98.132 ± 0.003° |
| γ | 90° |
| Cell volume | 1357.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0986 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| 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. |
4500002.cif |
| 179531 | 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 4/50/00. |
4500002.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500002.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500002.cif |
| 1612 | 2010-10-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4500002 via cif-deposit CGI script. |
4500002.cif |
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Users of the data should acknowledge the original authors of the
structural data.