Information card for entry 2241576

Structure parameters

• Chemical name: 2-Methylbenzoic acid‒\ <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide (2/1)
• Formula: C30 H30 N4 O6
• Calculated formula: C30 H30 N4 O6
• SMILES: C(=O)(c1c(C)cccc1)O.O=C(C(=O)NCc1ccncc1)NCc1ccncc1.C(=O)(c1ccccc1C)O
• Title of publication: A 2:1 co-crystal of 2-methylbenzoic acid and <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)ethanediamide: crystal structure and Hirshfeld surface analysis
• Authors of publication: Syed, Sabrina; Jotani, Mukesh M.; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 391 - 398
• a: 6.8948 ± 0.0005 Å
• b: 9.7219 ± 0.0005 Å
• c: 9.9621 ± 0.0007 Å
• α: 82.971 ± 0.005°
• β: 81.638 ± 0.006°
• γ: 85.686 ± 0.005°
• Cell volume: 654.58 ± 0.08 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: 0.0577
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes