Information card for entry 2021211

Structure parameters

• Chemical name: <i>N</i>^1^,<i>N</i>^4^-Bis(2-nitrophenyl)butane-1,4-diamine
• Formula: C16 H18 N4 O4
• Calculated formula: C16 H18 N4 O4
• SMILES: C(CCCNc1c(cccc1)N(=O)=O)Nc1c(cccc1)N(=O)=O
• Title of publication: Models for potential dendritic nitric oxide-donors: crystal structures of two 2-nitroanilino precursors and nitric oxide-release behavior of the nitrosated derivatives
• Authors of publication: Badour, Alec R.; Arnett-Butscher, Corey J.; Mohanty, Dillip K.; Squattrito, Philip J.; Lambright, Kelly J.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• a: 6.7032 ± 0.0004 Å
• b: 8.1646 ± 0.0005 Å
• c: 15.1177 ± 0.0009 Å
• α: 81.099 ± 0.002°
• β: 79.555 ± 0.002°
• γ: 67.488 ± 0.002°
• Cell volume: 748.34 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0471
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes