Information card for entry 7246212

Structure parameters

• Formula: C14.25 H12.25 Cl0.75 N2 O7
• Calculated formula: C14.25 H12.25 Cl0.75 N2 O7
• SMILES: o1c2c(cc(N(=O)=O)cc2)cc(C(=O)N[C@@H](C)C(=O)OC)c1=O.ClC(Cl)Cl
• Title of publication: Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.
• Authors of publication: Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 5849 - 5856
• a: 13.9471 ± 0.0001 Å
• b: 13.6917 ± 0.0001 Å
• c: 16.7692 ± 0.0001 Å
• α: 90°
• β: 101.73 ± 0.001°
• γ: 90°
• Cell volume: 3135.36 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No