Information card for entry 2021212

Structure parameters

• Chemical name: <i>N</i>^1^-(2-Nitrophenyl)-<i>N</i>^2^,<i>N</i>^2^-bis[2-[(2-nitroanilino)ethyl]ethane-1,2-diamine
• Formula: C24 H27 N7 O6
• Calculated formula: C24 H27 N7 O6
• SMILES: O=N(=O)c1c(NCCN(CCNc2c(N(=O)=O)cccc2)CCNc2c(N(=O)=O)cccc2)cccc1
• 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: 7.5749 ± 0.0002 Å
• b: 13.4138 ± 0.0004 Å
• c: 46.3793 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4712.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes