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Information card for entry 4308108
Preview
| Coordinates | 4308108.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 9-Bromo-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine |
|---|---|
| Formula | C22 H17 Br N4 |
| Calculated formula | C22 H17 Br N4 |
| SMILES | Brc1ccc2[nH]c3c4ccccc4N=C(NCc4ncccc4)Cc3c2c1 |
| Title of publication | The First Ruthenium-Based Paullones: Syntheses, X-ray Diffraction Structures, and Spectroscopic and Antiproliferative Properties in Vitro |
| Authors of publication | Wolfgang F. Schmid; Stefanie Zorbas-Seifried; Roland O. John; Vladimir B. Arion; Michael A. Jakupec; Alexander Roller; Markus Galanski; Ion Chiorescu; Haralabos Zorbas; Bernhard K. Keppler |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 3645 - 3656 |
| a | 11.0629 ± 0.0005 Å |
| b | 19.584 ± 0.0009 Å |
| c | 8.693 ± 0.0005 Å |
| α | 90° |
| β | 94.466 ± 0.003° |
| γ | 90° |
| Cell volume | 1877.67 ± 0.16 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4308108.cif |
| 201982 | 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. |
4308108.cif |
| 179119 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81. |
4308108.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308108.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308108.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4308108.cif |
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