Information card for entry 7241324

Structure parameters

• Formula: C13 H6 Br5 N O4
• Calculated formula: C13 H6 Br5 N O4
• Title of publication: Synergistic Effect of Various Intermolecular Interactions on Self-assembly and Optoelectronic Behaviour in Co-crystals/Salts of Tetrabromoterephthalic Acid: A Report on Their Structure, Theoretical Study and Hirshfeld Surface Analysis
• Authors of publication: Singha, Soumen; Goswami, Somen; Dey, Sanjoy Kumar; Jana, Rajkumar; Ray, Partha Pratim; Saha, Indrajit; Rizzoli, Corrado; Bag, Partha Pratim; Kumar, Sanjay; SAHA, RAJAT
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.8412 ± 0.0019 Å
• b: 9.012 ± 0.002 Å
• c: 12.227 ± 0.003 Å
• α: 70.384 ± 0.003°
• β: 71.053 ± 0.003°
• γ: 77.807 ± 0.004°
• Cell volume: 862.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No