Information card for entry 7220574

Structure parameters

• Formula: C13 H13 N3 O9
• Calculated formula: C13 H13 N3 O9
• SMILES: O=N(=O)c1cc(C(=O)N[C@@H](CC(=O)OC)C(=O)OC)cc(N(=O)=O)c1
• Title of publication: Assembly, growth and nonlinear thermo-optical properties of nitropeptides.
• Authors of publication: Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 16983 - 16990
• a: 4.895 ± 0.002 Å
• b: 12.127 ± 0.012 Å
• c: 27.29 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1620 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No