Information card for entry 7109796

Structure parameters

• Formula: C25 H36 Br N3 O4
• Calculated formula: C25 H36 Br N3 O4
• SMILES: Brc1c(cc(NC(=O)OC(C)(C)C)cc1)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1
• Title of publication: Halogen bond induced phosphorescence of capped gamma-amino acid in the solid state
• Authors of publication: Suman Kumar Maity; Santu Bera; Arpita Paikar; Apurba Pramanik; Debasish Haldar
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9051
• a: 13.4792 ± 0.0019 Å
• b: 16.843 ± 0.002 Å
• c: 11.8341 ± 0.0017 Å
• α: 90°
• β: 107.838 ± 0.002°
• γ: 90°
• Cell volume: 2557.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No