Information card for entry 1567810

Structure parameters

• Formula: C33 H58 N6
• Calculated formula: C33 H58 N6
• SMILES: N1(CCCN2C(C(CC2(C)C)(C)C)=C2N(C(=C(N2C)C)C)C)C(C(CC1(C)C)(C)C)=C1N(C(=C(N1C)C)C)C
• 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: 11.5251 ± 0.001 Å
• b: 28.9745 ± 0.0015 Å
• c: 11.6064 ± 0.0009 Å
• α: 90°
• β: 119.306 ± 0.011°
• γ: 90°
• Cell volume: 3379.7 ± 0.6 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 3
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No