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Information card for entry 2240909
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| Coordinates | 2240909.cif |
|---|---|
| Structure factors | 2240909.hkl |
| Original IUCr paper | HTML |
| Common name | 2-[2-(Benzyloxy)benzylidene]malononitrile |
|---|---|
| Chemical name | 2-{[2-(Benzyloxy)phenyl]methylidene}propanedinitrile |
| Formula | C17 H12 N2 O |
| Calculated formula | C17 H12 N2 O |
| SMILES | O(Cc1ccccc1)c1ccccc1C=C(C#N)C#N |
| Title of publication | Crystal structure of 2-[2-(benzyloxy)benzylidene]malononitrile |
| Authors of publication | Yousuf, Sammer; Bano, Huma; Muhammad, Munira Taj; Khan, Khalid Mohammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o560 - o561 |
| a | 7.2959 ± 0.0009 Å |
| b | 9.4963 ± 0.0012 Å |
| c | 11.028 ± 0.0014 Å |
| α | 97.709 ± 0.003° |
| β | 107.953 ± 0.003° |
| γ | 105.155 ± 0.003° |
| Cell volume | 682.13 ± 0.15 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240909.cif 2240909.hkl |
| 140993 | 2015-07-08 | cif/ hkl/ Adding structures of 2240909 via cif-deposit CGI script. |
2240909.cif 2240909.hkl |
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Users of the data should acknowledge the original authors of the
structural data.