Information card for entry 1567809

Structure parameters

• Formula: C33 H56 N6
• Calculated formula: C33 H56 N6
• 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: 8.4 ± 0.0005 Å
• b: 10.3658 ± 0.0007 Å
• c: 20.0368 ± 0.0013 Å
• α: 78.183 ± 0.005°
• β: 79.823 ± 0.005°
• γ: 82.783 ± 0.005°
• Cell volume: 1673.56 ± 0.19 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No