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Information card for entry 2232150
Preview
Coordinates | 2232150.cif |
---|---|
Structure factors | 2232150.hkl |
Original IUCr paper | HTML |
Chemical name | 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3- diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole) |
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Formula | C21 H24 N8 |
Calculated formula | C21 H24 N8 |
SMILES | n1nn(c2c1cccc2)CN1CN([C@H]2[C@H]1CCCC2)Cn1nnc2c1cccc2.n1nn(c2c1cccc2)CN1CN([C@@H]2[C@@H]1CCCC2)Cn1nnc2c1cccc2 |
Title of publication | 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole) |
Authors of publication | Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 11 |
Pages of publication | o3071 |
a | 11.9474 ± 0.0002 Å |
b | 5.9406 ± 0.0001 Å |
c | 27.3861 ± 0.0004 Å |
α | 90° |
β | 90.861 ± 0.001° |
γ | 90° |
Cell volume | 1943.5 ± 0.05 Å3 |
Cell temperature | 119.9 K |
Ambient diffraction temperature | 119.9 K |
Number of distinct elements | 3 |
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 | 0.0588 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.1288 |
Weighted residual factors for all reflections included in the refinement | 0.1374 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2232150.html
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