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CIF Information Card
Information card for 2015326
2015325 << 2015326 >> 2015327Preview
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Coordinates |
2015326.cif |
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Structure factors |
2015326.hkl |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | Benzyl 4-chloro-3-nitrobenzoate |
| Formula | - C14 H10 Cl N O4 - |
| Calculated formula | - C14 H10 Cl N O4 - |
| Title of publication | A three-dimensional framework of π-stacked hydrogen-bonded chains in benzyl 4-chloro-3-nitrobenzoate, and chains of hydrogen-bonded rings in benzyl 4-nitrobenzoate, redetermined at 120 K |
| Authors of publication | de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 5 |
| Pages of publication | o295 - o298 |
| a | 7.3497 ± 0.0002 Å |
| b | 12.8535 ± 0.0003 Å |
| c | 14.5334 ± 0.0004 Å |
| α | 109.976 ± 0.001° |
| β | 94.028 ± 0.001° |
| γ | 92.551 ± 0.001° |
| Cell volume | 1283.73 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.0481 |
| Residual factor for observed reflections | 0.0379 |
| Weighted residual factors for the observed reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for observed reflections | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |