Information card for entry 7133011

Structure parameters

• Formula: C58 H41 N3
• Calculated formula: C58 H41 N3
• SMILES: c1(c(cc(cc1C)C)C)c1c2c3c(c4c(c5c(cccc5)c5c4cccc5)c3c(c(c2c2c1c1c(cccc1)c1c2cccc1)C#N)C#N)c1c(cc(cc1C)C)C.N#CC
• Title of publication: Cyano disubstituted tetrabenzoindeno[2,1-<i>a</i>]fluorene: open-shell or closed-shell?
• Authors of publication: Sharma, Priyank Kumar; Jana, Palash; Bandyopadhyay, Subhajit; Das, Soumyajit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 57
• Pages of publication: 7319 - 7322
• a: 12.7061 ± 0.0005 Å
• b: 14.0855 ± 0.0004 Å
• c: 23.6488 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4232.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No