Information card for entry 7700430

Structure parameters

• Formula: C26 H40 I N O3
• Calculated formula: C26 H40 I N O3
• Title of publication: Exploiting 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as anion binding sites by hydrogen or halogen-bonding interactions.
• Authors of publication: Navarro-García, Encarnación; Velasco, María D; Zapata, Fabiola; Bauzá, Antonio; Frontera, Antonio; Ramírez de Arellano, Carmen; Caballero, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 31
• Pages of publication: 11813 - 11821
• a: 9.4286 ± 0.0005 Å
• b: 17.9956 ± 0.001 Å
• c: 15.0794 ± 0.0007 Å
• α: 90°
• β: 92.7433 ± 0.0018°
• γ: 90°
• Cell volume: 2555.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No