Information card for entry 1567816

Structure parameters

• Formula: C37 H59 F12 N6 O12.5 S4
• Calculated formula: C37 H59 F12 N6 O12.5 S4
• Title of publication: A bis-NHC–CAAC dimer derived dicationic diradical
• Authors of publication: Nayak, Mithilesh Kumar; Sarkar, Pallavi; Elvers, Benedict J.; Mehta, Sakshi; Zhang, Fangyuan; Chrysochos, Nicolas; Krummenacher, Ivo; Vijayakanth, Thangavel; Narayanan, Ramakirushnan Suriya; Dolai, Ramapada; Roy, Biswarup; Malik, Vishal; Rawat, Hemant; Mondal, Abhishake; Boomishankar, Ramamoorthy; Pati, Swapan K.; Braunschweig, Holger; Schulzke, Carola; Ravat, Prince; Jana, Anukul
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 12533 - 12539
• a: 14.521 ± 0.003 Å
• b: 11.291 ± 0.002 Å
• c: 30.821 ± 0.006 Å
• α: 90°
• β: 93.8 ± 0.03°
• γ: 90°
• Cell volume: 5042.2 ± 1.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.1276
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No