Information card for entry 7241327

Structure parameters

• Formula: C52 H42 Br16 N8 O21
• Calculated formula: C52 H42 Br16 N8 O21
• 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: 9.4075 ± 0.0004 Å
• b: 18.8184 ± 0.0005 Å
• c: 21.0347 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3723.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No