Information card for entry 7220573

Structure parameters

• Formula: C12 H13 N3 O7
• Calculated formula: C12 H13 N3 O7
• SMILES: O(C)C(=O)C(NC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)(C)C
• 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: 10.056 ± 0.01 Å
• b: 15.875 ± 0.016 Å
• c: 9.709 ± 0.009 Å
• α: 90°
• β: 115.617 ± 0.015°
• γ: 90°
• Cell volume: 1398 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2625
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No