Information card for entry 2243230

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide; bis(benzoic acid)
• Formula: C28 H26 N4 O6
• Calculated formula: C28 H26 N4 O6
• SMILES: O=C(NCc1ccncc1)C(=O)NCc1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
• Title of publication: The 1:2 co-crystal formed between <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 102 - 110
• a: 9.6543 ± 0.0002 Å
• b: 9.9235 ± 0.0002 Å
• c: 14.167 ± 0.0003 Å
• α: 100.755 ± 0.002°
• β: 108.318 ± 0.002°
• γ: 95.617 ± 0.002°
• Cell volume: 1247.9 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes