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Information card for entry 1501608
Preview
| Coordinates | 1501608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H15 N5 |
|---|---|
| Calculated formula | C14 H15 N5 |
| SMILES | N(c1ccccc1)C(=N\C(=N\c1ccccc1)\N)\N |
| Title of publication | A practical guide to arylbiguanides — Synthesis and structural characterization |
| Authors of publication | Olivier LeBel; Thierry Maris; Hugues Duval; James D. Wuest |
| Journal of publication | Can. J. Chem. |
| Year of publication | 2005 |
| Journal volume | 83 |
| Pages of publication | 615 - 625 |
| a | 9.0317 ± 0.0003 Å |
| b | 6.3945 ± 0.0002 Å |
| c | 22.5874 ± 0.0008 Å |
| α | 90° |
| β | 99.588 ± 0.002° |
| γ | 90° |
| Cell volume | 1286.27 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501608.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501608.cif |
| 176729 | 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 1. |
1501608.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501608.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501608.cif |
| 26831 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501607, 1501608 via cif-deposit CGI script. |
1501608.cif |
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Users of the data should acknowledge the original authors of the
structural data.