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Information card for entry 4500010
Preview
| Coordinates | 4500010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H18 N4 O2 |
|---|---|
| Calculated formula | C21 H18 N4 O2 |
| SMILES | O=C(N)N1c2ccccc2C=Cc2ccccc12.O=C(N)c1cccnc1 |
| 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 | 5.0961 ± 0.0008 Å |
| b | 17.595 ± 0.003 Å |
| c | 19.647 ± 0.003 Å |
| α | 90° |
| β | 90.917 ± 0.003° |
| γ | 90° |
| Cell volume | 1761.4 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
4500010.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. |
4500010.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500010.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500010.cif |
| 1620 | 2010-10-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4500010 via cif-deposit CGI script. |
4500010.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.