Information card for entry 2241431

Structure parameters

• Chemical name: 4-Nitrobenzoic acid‒<i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)ethanediamide (2/1)
• Formula: C28 H24 N6 O10
• Calculated formula: C28 H24 N6 O10
• SMILES: C(=O)(C(=O)NCc1cnccc1)NCc1cnccc1.OC(=O)c1ccc(N(=O)=O)cc1.C(=O)(c1ccc(N(=O)=O)cc1)O
• Title of publication: A 2:1 co-crystal of <i>p</i>-nitrobenzoic acid and <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)ethanediamide: crystal structure and Hirshfeld surface analysis
• Authors of publication: Syed, Sabrina; Halim, Siti Nadiah Abdul; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 76 - 82
• a: 6.6981 ± 0.0004 Å
• b: 6.9988 ± 0.0004 Å
• c: 14.177 ± 0.0009 Å
• α: 91.07 ± 0.005°
• β: 92.131 ± 0.005°
• γ: 96.602 ± 0.005°
• Cell volume: 659.56 ± 0.07 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: 0.0508
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes