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CIF Information Card
Information card for 2015327
2015326 << 2015327 >> 2015328Preview
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Coordinates |
2015327.cif |
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Structure factors |
2015327.hkl |
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Original IUCr paper |
HTML |
Structure parameters
| Chemical name | Benzyl 4-nitrobenzoate |
| Formula | - C14 H11 N O4 - |
| Calculated formula | - C14 H11 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 | 6.1574 ± 0.0006 Å |
| b | 7.4487 ± 0.0006 Å |
| c | 26.341 ± 0.003 Å |
| α | 90° |
| β | 93.362 ± 0.003° |
| γ | 90° |
| Cell volume | 1206 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.0833 |
| Residual factor for observed reflections | 0.0553 |
| Weighted residual factors for the observed reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for observed reflections | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |