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Information card for entry 8101968
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| Coordinates | 8101968.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 4-methyl-N-(4,5-diazafluorenylidene)benzenamine monohydrate |
|---|---|
| Formula | C18 H15 N3 O |
| Calculated formula | C18 H15 N3 O |
| SMILES | Cc1ccc(cc1)N=C1c2cccnc2c2c1cccn2.O |
| Title of publication | Crystal structure of 4-methyl-N-(4,5-diazafluorenylidene)benzenamine monohydrate, C~18~H~13~N~3~ · H~2~O |
| Authors of publication | Wang, C.-X.; Wang, P.; Li, Z.-F. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 211 - 212 |
| a | 7.6239 ± 0.0015 Å |
| b | 8.6259 ± 0.0017 Å |
| c | 11.086 ± 0.002 Å |
| α | 77.68 ± 0.03° |
| β | 86.66 ± 0.03° |
| γ | 86.49 ± 0.03° |
| Cell volume | 710.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1111 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101968.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101968.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8101968.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101968.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101968.cif |
| 12707 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101968 via cif-deposit CGI script. |
8101968.cif |
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Users of the data should acknowledge the original authors of the
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