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Information card for entry 1544774
Preview
| Coordinates | 1544774.cif |
|---|---|
| Structure factors | 1544774.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>Z</i>)-3-Benzylidene-1<i>H</i>-benzimidazo[1,2-<i>a</i>]imidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C16 H11 N3 O |
| Calculated formula | C16 H11 N3 O |
| SMILES | O=C1Nc2nc3ccccc3n2C\1=C/c1ccccc1 |
| Title of publication | (3<i>Z</i>)-3-Benzylidene-1<i>H</i>-benzimidazo[1,2-<i>a</i>]imidazol-2(3<i>H</i>)-one |
| Authors of publication | Rida, Mohammed; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161908 |
| a | 6.6849 ± 0.0003 Å |
| b | 8.9428 ± 0.0005 Å |
| c | 10.7445 ± 0.0005 Å |
| α | 103.935 ± 0.003° |
| β | 95.015 ± 0.004° |
| γ | 96.86 ± 0.003° |
| Cell volume | 614.44 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189045 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544774 via cif-deposit CGI script. |
1544774.cif 1544774.hkl |
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Users of the data should acknowledge the original authors of the
structural data.